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NCID-ZINC01646287

 MMsINC code: MMs02286928
Type: Neutral
Formula: C7H9N3
SMILES:   n1c2CCCc2cnc1N
InChI:   InChI=1/C7H9N3/c8-7-9-4-5-2-1-3-6(5)10-7/h4H,1-3H2,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.47359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 135.17 g/mol  logS: -1.18395  SlogP: 0.54744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544437  Sterimol/B1: 2.54594  Sterimol/B2: 2.63488  Sterimol/B3: 2.84149
  Sterimol/B4: 5.38456  Sterimol/L: 10.3835 
 
 Surface and Volume Properties
  Accessible surface: 315.134  Positive charged surface: 245.327  Negative charged surface: 69.8074  Volume: 132.625
  Hydrophobic surface: 206.868  Hydrophilic surface: 108.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.