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CHEMBLOCK-ZINC00047787

 MMsINC code: MMs00488225
Type: Neutral
Formula: C15H13N5O2
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)Cn1nnc2c1cccc2
InChI:   InChI=1/C15H13N5O2/c21-12-7-5-11(6-8-12)9-16-18-15(22)10-20-14-4-2-1-3-13(14)17-19-20/h1-9,21H,10H2,(H,18,22)/b16-9+

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Potential Energy
Epot(MMFF94)=77.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.302 g/mol  logS: -2.86843  SlogP: 1.5536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502796  Sterimol/B1: 2.41744  Sterimol/B2: 3.41615  Sterimol/B3: 4.68863
  Sterimol/B4: 5.88643  Sterimol/L: 17.3042 
 
 Surface and Volume Properties
  Accessible surface: 547.049  Positive charged surface: 300.329  Negative charged surface: 246.72  Volume: 271.375
  Hydrophobic surface: 359.311  Hydrophilic surface: 187.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.