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KEYORGANICS-ZINC01395025

 MMsINC code: MMs02102463
Type: Neutral
Formula: C16H15N3
SMILES:   n1n2C=CC(=Nc2cc1C)c1cc2CCCc2cc1
InChI:   InChI=1/C16H15N3/c1-11-9-16-17-15(7-8-19(16)18-11)14-6-5-12-3-2-4-13(12)10-14/h5-10H,2-4H2,1H3

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Potential Energy
Epot(MMFF94)=79.8454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.317 g/mol  logS: -4.34555  SlogP: 3.28526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126358  Sterimol/B1: 2.63468  Sterimol/B2: 2.85864  Sterimol/B3: 2.86938
  Sterimol/B4: 5.81453  Sterimol/L: 15.8926 
 
 Surface and Volume Properties
  Accessible surface: 495.372  Positive charged surface: 291.148  Negative charged surface: 204.223  Volume: 252.375
  Hydrophobic surface: 461.997  Hydrophilic surface: 33.375
 
 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.