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APOLLO-ZINC02168981

 MMsINC code: MMs00050948
Type: Neutral
Formula: C7H9N3
SMILES:   n1ccn(CCC#N)c1C
InChI:   InChI=1/C7H9N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.35882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.17 g/mol  logS: -0.13469  SlogP: 1.3716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122932  Sterimol/B1: 2.09689  Sterimol/B2: 2.71743  Sterimol/B3: 2.72994
  Sterimol/B4: 6.13651  Sterimol/L: 11.055 
 
 Surface and Volume Properties
  Accessible surface: 334.386  Positive charged surface: 226.704  Negative charged surface: 107.682  Volume: 142.5
  Hydrophobic surface: 217.888  Hydrophilic surface: 116.498
 
 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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Ions/Tautomers related molecules


MMs00050949
APOLLO-ZINC02168981