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NCID-ZINC06041341

 MMsINC code: MMs02519551
Type: Neutral
Formula: C20H14N4O
SMILES:   O=C(N\N=C\c1ccccc1)c1c2nc3c(nc2ccc1)cccc3
InChI:   InChI=1/C20H14N4O/c25-20(24-21-13-14-7-2-1-3-8-14)15-9-6-12-18-19(15)23-17-11-5-4-10-16(17)22-18/h1-13H,(H,24,25)/b21-13+

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Potential Energy
Epot(MMFF94)=133.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.359 g/mol  logS: -4.65283  SlogP: 3.5469  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.27208e-06  Sterimol/B1: 2.10369  Sterimol/B2: 2.10473  Sterimol/B3: 3.97354
  Sterimol/B4: 7.65604  Sterimol/L: 18.5926 
 
 Surface and Volume Properties
  Accessible surface: 590.163  Positive charged surface: 326.626  Negative charged surface: 263.537  Volume: 313.875
  Hydrophobic surface: 477.034  Hydrophilic surface: 113.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.