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NCID-ZINC01868284

 MMsINC code: MMs02375545
Type: Neutral
Formula: C11H7N3O2
SMILES:   O=C1NC(=O)Nc2nc3c(cc12)cccc3
InChI:   InChI=1/C11H7N3O2/c15-10-7-5-6-3-1-2-4-8(6)12-9(7)13-11(16)14-10/h1-5H,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=-0.344576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.196 g/mol  logS: -2.8377  SlogP: 1.5101  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.21024e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.0984  Sterimol/B3: 3.68967
  Sterimol/B4: 4.63246  Sterimol/L: 12.3306 
 
 Surface and Volume Properties
  Accessible surface: 380.633  Positive charged surface: 202.441  Negative charged surface: 172.656  Volume: 183.75
  Hydrophobic surface: 197.164  Hydrophilic surface: 183.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.