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CHEMBRIDGE-ZINC00011428

 MMsINC code: MMs00583204
Type: Neutral
Formula: C10H11N5O
SMILES:   O(C)c1ccccc1-c1nc(nc(n1)N)N
InChI:   InChI=1/C10H11N5O/c1-16-7-5-3-2-4-6(7)8-13-9(11)15-10(12)14-8/h2-5H,1H3,(H4,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-26.7952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.232 g/mol  logS: -3.83148  SlogP: 0.7116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00756764  Sterimol/B1: 2.37262  Sterimol/B2: 2.37649  Sterimol/B3: 2.50591
  Sterimol/B4: 7.48021  Sterimol/L: 12.0749 
 
 Surface and Volume Properties
  Accessible surface: 425.221  Positive charged surface: 308.84  Negative charged surface: 110.404  Volume: 203.75
  Hydrophobic surface: 230.914  Hydrophilic surface: 194.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.