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IBS-ZINC05347491

 MMsINC code: MMs01942539
Type: Neutral
Formula: C19H12N4O3
SMILES:   o1c2ncnc(Nc3cccnc3)c2c(c1-c1occc1)-c1occc1
InChI:   InChI=1/C19H12N4O3/c1-4-12(10-20-7-1)23-18-16-15(13-5-2-8-24-13)17(14-6-3-9-25-14)26-19(16)22-11-21-18/h1-11H,(H,21,22,23)

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Potential Energy
Epot(MMFF94)=70.3085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.33 g/mol  logS: -7.12747  SlogP: 4.8814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280672  Sterimol/B1: 2.39779  Sterimol/B2: 3.82818  Sterimol/B3: 5.28694
  Sterimol/B4: 6.08555  Sterimol/L: 16.9772 
 
 Surface and Volume Properties
  Accessible surface: 562.613  Positive charged surface: 345.367  Negative charged surface: 211.282  Volume: 311.125
  Hydrophobic surface: 452.508  Hydrophilic surface: 110.105
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.