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PUBCHEM-ZINC00173125

 MMsINC code: MMs02636309
Type: Neutral
Formula: C15H14N6
SMILES:   [nH]1c2c(nc1Cc1[nH]c3c(n1)cc(N)cc3)cc(N)cc2
InChI:   InChI=1/C15H14N6/c16-8-1-3-10-12(5-8)20-14(18-10)7-15-19-11-4-2-9(17)6-13(11)21-15/h1-6H,7,16-17H2,(H,18,20)(H,19,21)

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Potential Energy
Epot(MMFF94)=55.2132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.319 g/mol  logS: -3.13261  SlogP: 2.19437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894096  Sterimol/B1: 2.95185  Sterimol/B2: 3.60922  Sterimol/B3: 4.29294
  Sterimol/B4: 5.2815  Sterimol/L: 15.0708 
 
 Surface and Volume Properties
  Accessible surface: 526.801  Positive charged surface: 351.64  Negative charged surface: 175.161  Volume: 260.25
  Hydrophobic surface: 307.485  Hydrophilic surface: 219.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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.