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NCID-ZINC04430258

 MMsINC code: MMs02388152
Type: Neutral
Formula: C10H8N4O2
SMILES:   O=C1NC(=NC(N)=C1N=O)c1ccccc1
InChI:   InChI=1/C10H8N4O2/c11-8-7(14-16)10(15)13-9(12-8)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13,15)

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Potential Energy
Epot(MMFF94)=57.3607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.2 g/mol  logS: -2.97359  SlogP: 0.4572  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.29771e-05  Sterimol/B1: 2.097  Sterimol/B2: 2.11053  Sterimol/B3: 4.05792
  Sterimol/B4: 4.63686  Sterimol/L: 13.126 
 
 Surface and Volume Properties
  Accessible surface: 392.678  Positive charged surface: 201.625  Negative charged surface: 191.052  Volume: 187
  Hydrophobic surface: 241.853  Hydrophilic surface: 150.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.