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ASINEX-ZINC01654764

 MMsINC code: MMs00255570
Type: Neutral
Formula: C13H12N4O2
SMILES:   O=C1NC(=NC=2NC(=O)CC(C1=2)c1ccccc1)N
InChI:   InChI=1/C13H12N4O2/c14-13-16-11-10(12(19)17-13)8(6-9(18)15-11)7-4-2-1-3-5-7/h1-5,8H,6H2,(H4,14,15,16,17,18,19)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.89214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.265 g/mol  logS: -2.88542  SlogP: -0.0538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250105  Sterimol/B1: 2.75529  Sterimol/B2: 2.90249  Sterimol/B3: 5.17918
  Sterimol/B4: 6.32784  Sterimol/L: 12.2783 
 
 Surface and Volume Properties
  Accessible surface: 443.331  Positive charged surface: 268.462  Negative charged surface: 174.869  Volume: 226.375
  Hydrophobic surface: 212.807  Hydrophilic surface: 230.524
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.