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ACDBLOCKS-ZINC00313208

 MMsINC code: MMs00000178
Type: Neutral
Formula: C15H13N3
SMILES:   [nH]1nc(cc1N)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C15H13N3/c16-15-10-14(17-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H3,16,17,18)

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Potential Energy
Epot(MMFF94)=77.7848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.29 g/mol  logS: -4.67462  SlogP: 3.3259  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.28476e-07  Sterimol/B1: 2.09931  Sterimol/B2: 2.10093  Sterimol/B3: 3.6005
  Sterimol/B4: 4.1445  Sterimol/L: 16.5574 
 
 Surface and Volume Properties
  Accessible surface: 470.878  Positive charged surface: 242.367  Negative charged surface: 217.439  Volume: 236.625
  Hydrophobic surface: 346.401  Hydrophilic surface: 124.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.