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PUBCHEM-ZINC03161222

 MMsINC code: MMs03003437
Type: Neutral
Formula: C12H13N3O2
SMILES:   O(C(=O)c1ccccc1)Cn1nc(nc1C)C
InChI:   InChI=1/C12H13N3O2/c1-9-13-10(2)15(14-9)8-17-12(16)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3

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Potential Energy
Epot(MMFF94)=48.4314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.255 g/mol  logS: -1.74354  SlogP: 1.97584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974791  Sterimol/B1: 2.31357  Sterimol/B2: 3.00812  Sterimol/B3: 4.43415
  Sterimol/B4: 5.98744  Sterimol/L: 14.7766 
 
 Surface and Volume Properties
  Accessible surface: 478.556  Positive charged surface: 282.145  Negative charged surface: 196.411  Volume: 225.5
  Hydrophobic surface: 388.609  Hydrophilic surface: 89.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.