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IBS-ZINC00206568

MMsINC code: MMs01732547

Type: Neutral
Formula: C14H13N3O2
SMILES:   O=C(NCc1cccnc1)\C(=N\O)\c1ccccc1
InChI:   InChI=1/C14H13N3O2/c18-14(16-10-11-5-4-8-15-9-11)13(17-19)12-6-2-1-3-7-12/h1-9,19H,10H2,(H,16,18)/b17-13-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.0003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -2.18734  SlogP: 1.8427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832824  Sterimol/B1: 2.80942  Sterimol/B2: 2.8729  Sterimol/B3: 4.49044
  Sterimol/B4: 7.11284  Sterimol/L: 14.4554 
 
 Surface and Volume Properties
  Accessible surface: 500.538  Positive charged surface: 307.13  Negative charged surface: 193.408  Volume: 245.625
  Hydrophobic surface: 368.097  Hydrophilic surface: 132.441
 
 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.