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PUBCHEM-ZINC01575041

 MMsINC code: MMs02815042
Type: Neutral
Formula: C11H16N4O6
SMILES:   O(C(=O)C)CCN(C(=O)Cn1ccnc1[N+](=O)[O-])CCO
InChI:   InChI=1/C11H16N4O6/c1-9(17)21-7-5-13(4-6-16)10(18)8-14-3-2-12-11(14)15(19)20/h2-3,16H,4-8H2,1H3

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Potential Energy
Epot(MMFF94)=65.8461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.271 g/mol  logS: -1.55465  SlogP: -0.5583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154039  Sterimol/B1: 3.48101  Sterimol/B2: 3.65888  Sterimol/B3: 3.74449
  Sterimol/B4: 7.51065  Sterimol/L: 11.7762 
 
 Surface and Volume Properties
  Accessible surface: 490.658  Positive charged surface: 336.88  Negative charged surface: 153.778  Volume: 260.25
  Hydrophobic surface: 299.874  Hydrophilic surface: 190.784
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.