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KEYORGANICS-ZINC04050547

 MMsINC code: MMs02118878
Type: Neutral
Formula: C11H14N4O2
SMILES:   O=[N+]([O-])c1cc2c(nn(c2)CCN(C)C)cc1
InChI:   InChI=1/C11H14N4O2/c1-13(2)5-6-14-8-9-7-10(15(16)17)3-4-11(9)12-14/h3-4,7-8H,5-6H2,1-2H3

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Potential Energy
Epot(MMFF94)=71.7908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.259 g/mol  logS: -2.24973  SlogP: 1.7725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571531  Sterimol/B1: 2.43924  Sterimol/B2: 4.02518  Sterimol/B3: 4.13373
  Sterimol/B4: 4.67254  Sterimol/L: 15.5591 
 
 Surface and Volume Properties
  Accessible surface: 457.485  Positive charged surface: 290.072  Negative charged surface: 162.172  Volume: 221.5
  Hydrophobic surface: 332.849  Hydrophilic surface: 124.636
 
 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


MMs02118879
KEYORGANICS-ZINC04050547