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ENAMINE-ZINC04864498

 MMsINC code: MMs01559061
Type: Neutral
Formula: C10H11N3
SMILES:   [nH]1nc(cc1Nc1ccccc1)C
InChI:   InChI=1/C10H11N3/c1-8-7-10(13-12-8)11-9-5-3-2-4-6-9/h2-7H,1H3,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -2.06589  SlogP: 2.46172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025524  Sterimol/B1: 2.42492  Sterimol/B2: 2.70007  Sterimol/B3: 3.7024
  Sterimol/B4: 4.06358  Sterimol/L: 12.9635 
 
 Surface and Volume Properties
  Accessible surface: 388.122  Positive charged surface: 223.684  Negative charged surface: 164.438  Volume: 176.375
  Hydrophobic surface: 326.227  Hydrophilic surface: 61.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.