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NCID-ZINC01668439

 MMsINC code: MMs02304522
Type: Neutral
Formula: C8H9N5
SMILES:   n1cnc2n(ncc2c1N1CC1)C
InChI:   InChI=1/C8H9N5/c1-12-7-6(4-11-12)8(10-5-9-7)13-2-3-13/h4-5H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.195 g/mol  logS: -1.61648  SlogP: 0.5425  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0516596  Sterimol/B1: 2.66155  Sterimol/B2: 3.0082  Sterimol/B3: 4.1745
  Sterimol/B4: 4.73241  Sterimol/L: 11.6957 
 
 Surface and Volume Properties
  Accessible surface: 366.725  Positive charged surface: 276.991  Negative charged surface: 84.9874  Volume: 164
  Hydrophobic surface: 288.235  Hydrophilic surface: 78.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.