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PUBCHEM-ZINC01605039

 MMsINC code: MMs02815956
Type: Neutral
Formula: C9H9N3
SMILES:   n1c2c(nc(C)c1C)cncc2
InChI:   InChI=1/C9H9N3/c1-6-7(2)12-9-5-10-4-3-8(9)11-6/h3-5H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.192 g/mol  logS: -0.05272  SlogP: 1.64164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239679  Sterimol/B1: 2.42968  Sterimol/B2: 2.5121  Sterimol/B3: 2.51362
  Sterimol/B4: 5.66061  Sterimol/L: 10.7602 
 
 Surface and Volume Properties
  Accessible surface: 349.427  Positive charged surface: 251.398  Negative charged surface: 98.0289  Volume: 159.625
  Hydrophobic surface: 296.247  Hydrophilic surface: 53.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.