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NCID-ZINC01645409

 MMsINC code: MMs02286300
Type: Neutral
Formula: C15H12N4O
SMILES:   O=C1NN=C(N1\N=C\c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H12N4O/c20-15-18-17-14(13-9-5-2-6-10-13)19(15)16-11-12-7-3-1-4-8-12/h1-11H,(H,18,20)/b16-11+

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Potential Energy
Epot(MMFF94)=105.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.288 g/mol  logS: -4.01622  SlogP: 2.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.33325e-07  Sterimol/B1: 2.09727  Sterimol/B2: 2.10508  Sterimol/B3: 3.54516
  Sterimol/B4: 7.31217  Sterimol/L: 14.6186 
 
 Surface and Volume Properties
  Accessible surface: 485.196  Positive charged surface: 255.897  Negative charged surface: 229.299  Volume: 251.25
  Hydrophobic surface: 355.15  Hydrophilic surface: 130.046
 
 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.