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NCID-ZINC01566464

 MMsINC code: MMs02227757
Type: Neutral
Formula: C15H16N4
SMILES:   [nH]1nc2c(c(nnc2Cc2ccc(cc2)C)C)c1C
InChI:   InChI=1/C15H16N4/c1-9-4-6-12(7-5-9)8-13-15-14(10(2)16-18-13)11(3)17-19-15/h4-7H,8H2,1-3H3,(H,17,19)

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Potential Energy
Epot(MMFF94)=85.3899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.321 g/mol  logS: -3.45883  SlogP: 2.86893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125164  Sterimol/B1: 2.2327  Sterimol/B2: 3.67498  Sterimol/B3: 4.78153
  Sterimol/B4: 5.70735  Sterimol/L: 14.1514 
 
 Surface and Volume Properties
  Accessible surface: 497.384  Positive charged surface: 301.985  Negative charged surface: 188.912  Volume: 254.875
  Hydrophobic surface: 402.417  Hydrophilic surface: 94.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.