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PUBCHEM-ZINC02562334

 MMsINC code: MMs02901524
Type: Neutral
Formula: C10H9N5
SMILES:   n1c2c(n(C)c1N)ccc1nccnc12
InChI:   InChI=1/C10H9N5/c1-15-7-3-2-6-8(13-5-4-12-6)9(7)14-10(15)11/h2-5H,1H3,(H2,11,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.217 g/mol  logS: -1.32041  SlogP: 1.4579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00802195  Sterimol/B1: 2.10222  Sterimol/B2: 2.51295  Sterimol/B3: 3.40137
  Sterimol/B4: 5.29974  Sterimol/L: 12.2573 
 
 Surface and Volume Properties
  Accessible surface: 385.799  Positive charged surface: 291.23  Negative charged surface: 94.5689  Volume: 183.75
  Hydrophobic surface: 243.082  Hydrophilic surface: 142.717
 
 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.