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NCID-ZINC04707582

 MMsINC code: MMs02395548
Type: Neutral
Formula: C19H18N4O2
SMILES:   Oc1cc2c(cc1)c(N)ccc2N=Nc1cc(ccc1)C(=O)N(C)C
InChI:   InChI=1/C19H18N4O2/c1-23(2)19(25)12-4-3-5-13(10-12)21-22-18-9-8-17(20)15-7-6-14(24)11-16(15)18/h3-11,24H,20H2,1-2H3/b22-21+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -4.55463  SlogP: 4.2448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113545  Sterimol/B1: 2.7691  Sterimol/B2: 3.32789  Sterimol/B3: 3.98475
  Sterimol/B4: 6.61798  Sterimol/L: 17.9106 
 
 Surface and Volume Properties
  Accessible surface: 594.17  Positive charged surface: 380.587  Negative charged surface: 202.267  Volume: 319.5
  Hydrophobic surface: 455.847  Hydrophilic surface: 138.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.