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COMGENEX-ZINC06662908

 MMsINC code: MMs01176028
Type: Neutral
Formula: C14H12N4O2
SMILES:   o1nccc1C(=O)N(Cc1[nH]ccn1)c1ccccc1
InChI:   InChI=1/C14H12N4O2/c19-14(12-6-7-17-20-12)18(10-13-15-8-9-16-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=97.1283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.276 g/mol  logS: -2.25209  SlogP: 2.5111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.092889  Sterimol/B1: 2.78122  Sterimol/B2: 3.7406  Sterimol/B3: 4.23998
  Sterimol/B4: 6.31024  Sterimol/L: 13.4837 
 
 Surface and Volume Properties
  Accessible surface: 462.957  Positive charged surface: 292.31  Negative charged surface: 170.647  Volume: 244.75
  Hydrophobic surface: 366.136  Hydrophilic surface: 96.821
 
 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.