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COMGENEX-ZINC06770153

 MMsINC code: MMs01203364
Type: Neutral
Formula: C15H17N3O4
SMILES:   OC(=O)c1c(n(nc1CC(C)C)-c1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C15H17N3O4/c1-9(2)8-13-14(15(19)20)10(3)17(16-13)11-4-6-12(7-5-11)18(21)22/h4-7,9H,8H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=83.1683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.318 g/mol  logS: -4.15741  SlogP: 2.98559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047034  Sterimol/B1: 2.36001  Sterimol/B2: 2.84978  Sterimol/B3: 4.07397
  Sterimol/B4: 7.02398  Sterimol/L: 15.7912 
 
 Surface and Volume Properties
  Accessible surface: 531.203  Positive charged surface: 270.849  Negative charged surface: 260.354  Volume: 281.125
  Hydrophobic surface: 314.691  Hydrophilic surface: 216.512
 
 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


MMs01203365
COMGENEX-ZINC06770153