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PUBCHEM-ZINC06008270

 MMsINC code: MMs03486663
Type: Neutral
Formula: C11H10N6O
SMILES:   O=C1NC(=Nc2nc(-c3[nH]ccc3)c(nc12)C)N
InChI:   InChI=1/C11H10N6O/c1-5-7(6-3-2-4-13-6)15-9-8(14-5)10(18)17-11(12)16-9/h2-4,13H,1H3,(H3,12,15,16,17,18)

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Potential Energy
Epot(MMFF94)=41.8643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.242 g/mol  logS: -1.20715  SlogP: 0.46972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022984  Sterimol/B1: 2.38917  Sterimol/B2: 2.39763  Sterimol/B3: 2.90587
  Sterimol/B4: 6.36036  Sterimol/L: 13.8338 
 
 Surface and Volume Properties
  Accessible surface: 438.033  Positive charged surface: 266.218  Negative charged surface: 171.815  Volume: 212.375
  Hydrophobic surface: 178.922  Hydrophilic surface: 259.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.