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PUBCHEM-ZINC05031088

 MMsINC code: MMs03190815
Type: Neutral
Formula: C13H12N6O
SMILES:   Oc1ccc(cc1)\C=N\NC1=Nn2c(nnc2C)C=C1
InChI:   InChI=1/C13H12N6O/c1-9-15-17-13-7-6-12(18-19(9)13)16-14-8-10-2-4-11(20)5-3-10/h2-8,20H,1H3,(H,16,18)/b14-8+

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Potential Energy
Epot(MMFF94)=70.2636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.28 g/mol  logS: -2.35417  SlogP: 1.10422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00482183  Sterimol/B1: 2.17502  Sterimol/B2: 2.29074  Sterimol/B3: 2.51871
  Sterimol/B4: 7.80151  Sterimol/L: 15.2555 
 
 Surface and Volume Properties
  Accessible surface: 508.946  Positive charged surface: 293.63  Negative charged surface: 215.316  Volume: 247.625
  Hydrophobic surface: 344.771  Hydrophilic surface: 164.175
 
 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.