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NCID-ZINC01614152

 MMsINC code: MMs02264082
Type: Neutral
Formula: C17H15N3
SMILES:   n1nn(c2c3c(c4c(c12)cccc4)cccc3)C(C)C
InChI:   InChI=1/C17H15N3/c1-11(2)20-17-15-10-6-4-8-13(15)12-7-3-5-9-14(12)16(17)18-19-20/h3-11H,1-2H3

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Potential Energy
Epot(MMFF94)=83.9865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.328 g/mol  logS: -5.46085  SlogP: 4.4141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485848  Sterimol/B1: 2.49727  Sterimol/B2: 3.59497  Sterimol/B3: 4.15721
  Sterimol/B4: 7.26439  Sterimol/L: 13.6232 
 
 Surface and Volume Properties
  Accessible surface: 474.503  Positive charged surface: 240.378  Negative charged surface: 211.807  Volume: 260.5
  Hydrophobic surface: 389.658  Hydrophilic surface: 84.845
 
 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.