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NCID-ZINC01723317

 MMsINC code: MMs02347609
Type: Neutral
Formula: C15H16N4O
SMILES:   O=C(NNCc1ccccc1)N\N=C/c1ccccc1
InChI:   InChI=1/C15H16N4O/c20-15(18-16-11-13-7-3-1-4-8-13)19-17-12-14-9-5-2-6-10-14/h1-11,17H,12H2,(H2,18,19,20)/b16-11-

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Potential Energy
Epot(MMFF94)=123.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -3.07666  SlogP: 2.2909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741975  Sterimol/B1: 2.44799  Sterimol/B2: 3.57898  Sterimol/B3: 3.63814
  Sterimol/B4: 7.66474  Sterimol/L: 14.7904 
 
 Surface and Volume Properties
  Accessible surface: 524.125  Positive charged surface: 316.456  Negative charged surface: 207.669  Volume: 265.625
  Hydrophobic surface: 404.204  Hydrophilic surface: 119.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.