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PUBCHEM-ZINC06101414

 MMsINC code: MMs03543479
Type: Neutral
Formula: C9H9N3
SMILES:   n1ccn(c1)-c1cc(N)ccc1
InChI:   InChI=1/C9H9N3/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.192 g/mol  logS: -1.42785  SlogP: 1.4545  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.30534e-07  Sterimol/B1: 2.09833  Sterimol/B2: 2.10076  Sterimol/B3: 2.53176
  Sterimol/B4: 5.75474  Sterimol/L: 11.6088 
 
 Surface and Volume Properties
  Accessible surface: 351.951  Positive charged surface: 225.447  Negative charged surface: 126.503  Volume: 161.5
  Hydrophobic surface: 249.688  Hydrophilic surface: 102.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.