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NCID-ZINC05463943

 MMsINC code: MMs02464599
Type: Neutral
Formula: C15H22N4O7
SMILES:   O(C(=O)C(NC(=O)C)(CCCn1ccnc1[N+](=O)[O-])C(OCC)=O)CC
InChI:   InChI=1/C15H22N4O7/c1-4-25-12(21)15(17-11(3)20,13(22)26-5-2)7-6-9-18-10-8-16-14(18)19(23)24/h8,10H,4-7,9H2,1-3H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=83.0061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.362 g/mol  logS: -3.32931  SlogP: 0.839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181452  Sterimol/B1: 3.40299  Sterimol/B2: 3.87963  Sterimol/B3: 4.79795
  Sterimol/B4: 8.17545  Sterimol/L: 15.9154 
 
 Surface and Volume Properties
  Accessible surface: 630.483  Positive charged surface: 407.455  Negative charged surface: 223.028  Volume: 330.75
  Hydrophobic surface: 403.569  Hydrophilic surface: 226.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.