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NCID-ZINC01680636

 MMsINC code: MMs02314775
Type: Neutral
Formula: C9H13N5
SMILES:   n1cnc2n(cnc2c1NC(C)C)C
InChI:   InChI=1/C9H13N5/c1-6(2)13-8-7-9(11-4-10-8)14(3)5-12-7/h4-6H,1-3H3,(H,10,11,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -2.12809  SlogP: 1.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593511  Sterimol/B1: 2.20682  Sterimol/B2: 4.16056  Sterimol/B3: 4.29228
  Sterimol/B4: 4.65208  Sterimol/L: 12.8905 
 
 Surface and Volume Properties
  Accessible surface: 411.923  Positive charged surface: 341.334  Negative charged surface: 70.5891  Volume: 191.25
  Hydrophobic surface: 277.708  Hydrophilic surface: 134.215
 
 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.