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APOLLO-ZINC00436654

 MMsINC code: MMs00048861
Type: Neutral
Formula: C7H7N3
SMILES:   n1c(cc(nc1C#N)C)C
InChI:   InChI=1/C7H7N3/c1-5-3-6(2)10-7(4-8)9-5/h3H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.154 g/mol  logS: -1.09727  SlogP: 0.965124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473234  Sterimol/B1: 2.51211  Sterimol/B2: 2.51385  Sterimol/B3: 2.54772
  Sterimol/B4: 7.20793  Sterimol/L: 9.4913 
 
 Surface and Volume Properties
  Accessible surface: 328.482  Positive charged surface: 196.713  Negative charged surface: 131.769  Volume: 136.875
  Hydrophobic surface: 211.494  Hydrophilic surface: 116.988
 
 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.