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ENAMINE-ZINC03121902

 MMsINC code: MMs01290674
Type: Tautomer
Formula: C11H9N3
SMILES:   n12c3c(nc1N=CC=C2C)cccc3
InChI:   InChI=1/C11H9N3/c1-8-6-7-12-11-13-9-4-2-3-5-10(9)14(8)11/h2-7H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.214 g/mol  logS: -3.18474  SlogP: 2.613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108608  Sterimol/B1: 1.969  Sterimol/B2: 2.37318  Sterimol/B3: 2.37692
  Sterimol/B4: 6.11114  Sterimol/L: 11.5844 
 
 Surface and Volume Properties
  Accessible surface: 361.185  Positive charged surface: 206.959  Negative charged surface: 154.226  Volume: 180.625
  Hydrophobic surface: 273.961  Hydrophilic surface: 87.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01290673
ENAMINE-ZINC03121902