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NCID-ZINC01691433

 MMsINC code: MMs02323513
Type: Neutral
Formula: C8H9N5
SMILES:   n1cnc2n(cnc2c1N)C1CC1
InChI:   InChI=1/C8H9N5/c9-7-6-8(11-3-10-7)13(4-12-6)5-1-2-5/h3-5H,1-2H2,(H2,9,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.195 g/mol  logS: -1.95047  SlogP: 0.8389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473802  Sterimol/B1: 2.52215  Sterimol/B2: 2.53704  Sterimol/B3: 3.23688
  Sterimol/B4: 5.76166  Sterimol/L: 11.5736 
 
 Surface and Volume Properties
  Accessible surface: 362.924  Positive charged surface: 262.097  Negative charged surface: 100.827  Volume: 163.875
  Hydrophobic surface: 161.201  Hydrophilic surface: 201.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.