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NCID-ZINC01635815

 MMsINC code: MMs02279487
Type: Neutral
Formula: C12H15N3O6
SMILES:   O(CC)C(=O)Nc1cc(NC(OCC)=O)cc([N+](=O)[O-])c1
InChI:   InChI=1/C12H15N3O6/c1-3-20-11(16)13-8-5-9(14-12(17)21-4-2)7-10(6-8)15(18)19/h5-7H,3-4H2,1-2H3,(H,13,16)(H,14,17)

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Potential Energy
Epot(MMFF94)=41.8407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.267 g/mol  logS: -3.38735  SlogP: 2.7316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177986  Sterimol/B1: 2.37442  Sterimol/B2: 2.79425  Sterimol/B3: 2.91152
  Sterimol/B4: 9.22729  Sterimol/L: 17.4021 
 
 Surface and Volume Properties
  Accessible surface: 549.883  Positive charged surface: 339.516  Negative charged surface: 210.367  Volume: 256.125
  Hydrophobic surface: 297.237  Hydrophilic surface: 252.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.