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NCID-ZINC01665648

 MMsINC code: MMs02301783
Type: Neutral
Formula: C12H10N6O
SMILES:   O=C1N=C2NC(=NC(N)=C2N=C1c1ccccc1)N
InChI:   InChI=1/C12H10N6O/c13-9-8-10(18-12(14)16-9)17-11(19)7(15-8)6-4-2-1-3-5-6/h1-5H,(H5,13,14,16,17,18,19)

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Potential Energy
Epot(MMFF94)=60.8981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.253 g/mol  logS: -3.55042  SlogP: -0.5399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.012141  Sterimol/B1: 2.51713  Sterimol/B2: 2.57715  Sterimol/B3: 4.35527
  Sterimol/B4: 4.80735  Sterimol/L: 14.8799 
 
 Surface and Volume Properties
  Accessible surface: 451.655  Positive charged surface: 290.723  Negative charged surface: 160.932  Volume: 225.25
  Hydrophobic surface: 186.405  Hydrophilic surface: 265.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.