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KEYORGANICS-ZINC03884003

 MMsINC code: MMs02114242
Type: Neutral
Formula: C14H18N4O2
SMILES:   O=[N+]([O-])c1ccc(N2CCN(CC2)C(C#N)(C)C)cc1
InChI:   InChI=1/C14H18N4O2/c1-14(2,11-15)17-9-7-16(8-10-17)12-3-5-13(6-4-12)18(19)20/h3-6H,7-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.324 g/mol  logS: -3.18104  SlogP: 2.01898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601636  Sterimol/B1: 2.52724  Sterimol/B2: 2.71352  Sterimol/B3: 4.47826
  Sterimol/B4: 5.35373  Sterimol/L: 15.4002 
 
 Surface and Volume Properties
  Accessible surface: 492.687  Positive charged surface: 271.245  Negative charged surface: 221.442  Volume: 262.25
  Hydrophobic surface: 303.7  Hydrophilic surface: 188.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02114243
KEYORGANICS-ZINC03884003