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NCID-ZINC01684422

 MMsINC code: MMs02317851
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(CN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O)CN(C)C
InChI:   InChI=1/C11H14N4O5/c1-13(2)6-9-7-14(11(16)20-9)12-5-8-3-4-10(19-8)15(17)18/h3-5,9H,6-7H2,1-2H3/b12-5+/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=107.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -2.64087  SlogP: 0.9041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434472  Sterimol/B1: 2.33511  Sterimol/B2: 4.30724  Sterimol/B3: 4.52209
  Sterimol/B4: 4.71622  Sterimol/L: 17.437 
 
 Surface and Volume Properties
  Accessible surface: 517.579  Positive charged surface: 322.827  Negative charged surface: 194.752  Volume: 245.125
  Hydrophobic surface: 303.706  Hydrophilic surface: 213.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02317852
NCID-ZINC01684422