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NCID-ZINC05385920

 MMsINC code: MMs02457515
Type: Neutral
Formula: C14H14N4
SMILES:   [nH]1nc(c2c1c(nnc2C)Cc1ccccc1)C
InChI:   InChI=1/C14H14N4/c1-9-13-10(2)16-18-14(13)12(17-15-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,18)

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Potential Energy
Epot(MMFF94)=66.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.294 g/mol  logS: -2.98491  SlogP: 2.56051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121639  Sterimol/B1: 2.81032  Sterimol/B2: 3.05307  Sterimol/B3: 4.39211
  Sterimol/B4: 5.60155  Sterimol/L: 12.8929 
 
 Surface and Volume Properties
  Accessible surface: 458.003  Positive charged surface: 260.961  Negative charged surface: 191.641  Volume: 236.625
  Hydrophobic surface: 381.743  Hydrophilic surface: 76.26
 
 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.