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KEYORGANICS-ZINC04002590

 MMsINC code: MMs02115245
Type: Neutral
Formula: C13H11N3O
SMILES:   O=C1NC=CC=C1c1nc2c(n1C)cccc2
InChI:   InChI=1/C13H11N3O/c1-16-11-7-3-2-6-10(11)15-12(16)9-5-4-8-14-13(9)17/h2-8H,1H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=55.0559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.251 g/mol  logS: -2.61336  SlogP: 1.9594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558262  Sterimol/B1: 2.05114  Sterimol/B2: 2.62313  Sterimol/B3: 3.54741
  Sterimol/B4: 6.33638  Sterimol/L: 13.7201 
 
 Surface and Volume Properties
  Accessible surface: 427.467  Positive charged surface: 253.458  Negative charged surface: 174.009  Volume: 215.875
  Hydrophobic surface: 336.257  Hydrophilic surface: 91.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.