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NCID-ZINC01734405

 MMsINC code: MMs02356761
Type: Neutral
Formula: C14H12N4
SMILES:   n1nnc2c(cccc2)c1NCc1ccccc1
InChI:   InChI=1/C14H12N4/c1-2-6-11(7-3-1)10-15-14-12-8-4-5-9-13(12)16-18-17-14/h1-9H,10H2,(H,15,16,17)

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Potential Energy
Epot(MMFF94)=59.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.278 g/mol  logS: -3.36212  SlogP: 2.9033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710853  Sterimol/B1: 3.61715  Sterimol/B2: 3.61866  Sterimol/B3: 3.62168
  Sterimol/B4: 5.61015  Sterimol/L: 14.4475 
 
 Surface and Volume Properties
  Accessible surface: 463.164  Positive charged surface: 231.093  Negative charged surface: 196.795  Volume: 230.75
  Hydrophobic surface: 399.58  Hydrophilic surface: 63.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.