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NANOSIN-ZINC04141348

 MMsINC code: MMs02204201
Type: Neutral
Formula: C10H13N3O4
SMILES:   O(NC(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C
InChI:   InChI=1/C10H13N3O4/c1-7(2)17-12-10(14)11-8-3-5-9(6-4-8)13(15)16/h3-7H,1-2H3,(H2,11,12,14)

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Potential Energy
Epot(MMFF94)=61.2882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.231 g/mol  logS: -3.1274  SlogP: 2.0563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416448  Sterimol/B1: 2.49881  Sterimol/B2: 3.30713  Sterimol/B3: 4.42998
  Sterimol/B4: 4.6162  Sterimol/L: 16.1699 
 
 Surface and Volume Properties
  Accessible surface: 472.229  Positive charged surface: 253.29  Negative charged surface: 218.939  Volume: 213.375
  Hydrophobic surface: 269.216  Hydrophilic surface: 203.013
 
 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.