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CHEMBRIDGE-ZINC02933690

 MMsINC code: MMs00742476
Type: Ionized
Formula: C24H17N4O4-
SMILES:   O=C/1Nc2c(cccc2C(=O)[O-])\C\1=N/NC(=O)CCn1c2c(c3c1cccc3)cccc
2
InChI:   InChI=1/C24H18N4O4/c29-20(26-27-22-16-8-5-9-17(24(31)32)21(16)25-23(22)30)12-13-28-18-10-3-1-6-14(18)15-7-2-4-11-19(15)28/h1-11H,12-13H2,(H,26,29)(H,31,32)(H,25,27,30)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.424 g/mol  logS: -6.35668  SlogP: 2.2871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0765058  Sterimol/B1: 2.46948  Sterimol/B2: 3.55759  Sterimol/B3: 4.70791
  Sterimol/B4: 8.79632  Sterimol/L: 18.5101 
 
 Surface and Volume Properties
  Accessible surface: 687.029  Positive charged surface: 333.361  Negative charged surface: 343.379  Volume: 385.5
  Hydrophobic surface: 460.103  Hydrophilic surface: 226.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00742475
CHEMBRIDGE-ZINC02933690