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PUBCHEM-ZINC06581793

 MMsINC code: MMs03807792
Type: Neutral
Formula: C12H10N4O2
SMILES:   O=C1N=CN=C2NC(=NC12)C(O)c1ccccc1
InChI:   InChI=1/C12H10N4O2/c17-9(7-4-2-1-3-5-7)11-15-8-10(16-11)13-6-14-12(8)18/h1-6,8-9,17H,(H,13,14,15,16,18)/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=100.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.238 g/mol  logS: -2.96867  SlogP: 0.1528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181304  Sterimol/B1: 2.89393  Sterimol/B2: 3.54182  Sterimol/B3: 3.85063
  Sterimol/B4: 5.88233  Sterimol/L: 12.5478 
 
 Surface and Volume Properties
  Accessible surface: 440.859  Positive charged surface: 261.3  Negative charged surface: 179.559  Volume: 215.25
  Hydrophobic surface: 234.244  Hydrophilic surface: 206.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.