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ENAMINE-ZINC03201228

 MMsINC code: MMs01304405
Type: Neutral
Formula: C14H14N6O
SMILES:   O=C(N\N=C\c1cn(nc1-c1ccccc1)CCC#N)N
InChI:   InChI=1/C14H14N6O/c15-7-4-8-20-10-12(9-17-18-14(16)21)13(19-20)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,8H2,(H3,16,18,21)/b17-9+

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Potential Energy
Epot(MMFF94)=35.0003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.307 g/mol  logS: -2.70198  SlogP: 1.73238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639714  Sterimol/B1: 2.55542  Sterimol/B2: 3.06051  Sterimol/B3: 3.12486
  Sterimol/B4: 11.9503  Sterimol/L: 14.2268 
 
 Surface and Volume Properties
  Accessible surface: 547.649  Positive charged surface: 328.571  Negative charged surface: 219.078  Volume: 269.5
  Hydrophobic surface: 278.288  Hydrophilic surface: 269.361
 
 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


MMs01304406
ENAMINE-ZINC03201228