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PUBCHEM-ZINC05927417

 MMsINC code: MMs03447461
Type: Ionized
Formula: C20H17N4O3-
SMILES:   O=C(N\N=C\c1ccc(cc1)C(=O)[O-])c1[nH]nc(c1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C20H18N4O3/c1-12-3-6-16(9-13(12)2)17-10-18(23-22-17)19(25)24-21-11-14-4-7-15(8-5-14)20(26)27/h3-11H,1-2H3,(H,22,23)(H,24,25)(H,26,27)/p-1/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.381 g/mol  logS: -5.69998  SlogP: 1.82094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00328421  Sterimol/B1: 2.35292  Sterimol/B2: 2.68526  Sterimol/B3: 3.35321
  Sterimol/B4: 5.14036  Sterimol/L: 22.7856 
 
 Surface and Volume Properties
  Accessible surface: 655.795  Positive charged surface: 337.073  Negative charged surface: 318.722  Volume: 341.75
  Hydrophobic surface: 423.449  Hydrophilic surface: 232.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs03447460
PUBCHEM-ZINC05927417