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ENAMINE-ZINC04863584

 MMsINC code: MMs01558266
Type: Neutral
Formula: C15H16N4O
SMILES:   O=C1N=C(NC(=C1)C)N\N=C/1\CCCc2c\1cccc2
InChI:   InChI=1/C15H16N4O/c1-10-9-14(20)17-15(16-10)19-18-13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,9H,4,6,8H2,1H3,(H2,16,17,19,20)/b18-13-

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Potential Energy
Epot(MMFF94)=82.4432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.32 g/mol  logS: -3.70093  SlogP: 1.70617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374894  Sterimol/B1: 2.60812  Sterimol/B2: 3.55736  Sterimol/B3: 4.14277
  Sterimol/B4: 6.02294  Sterimol/L: 14.2505 
 
 Surface and Volume Properties
  Accessible surface: 503.983  Positive charged surface: 306.249  Negative charged surface: 197.734  Volume: 258.25
  Hydrophobic surface: 386.043  Hydrophilic surface: 117.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.