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NCID-ZINC01557825

 MMsINC code: MMs02220920
Type: Neutral
Formula: C18H13N3
SMILES:   n1nn2c(C=CC=C2)c1-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C18H13N3/c1-2-6-14(7-3-1)15-9-11-16(12-10-15)18-17-8-4-5-13-21(17)20-19-18/h1-13H

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Potential Energy
Epot(MMFF94)=87.7847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.323 g/mol  logS: -5.11046  SlogP: 4.1096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138917  Sterimol/B1: 2.59041  Sterimol/B2: 2.82799  Sterimol/B3: 3.62475
  Sterimol/B4: 4.86129  Sterimol/L: 16.7763 
 
 Surface and Volume Properties
  Accessible surface: 506.269  Positive charged surface: 217.888  Negative charged surface: 277.31  Volume: 266.875
  Hydrophobic surface: 455.915  Hydrophilic surface: 50.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.