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ACROSORGANICS-ZINC02512308

 MMsINC code: MMs00013785
Type: Neutral
Formula: C7H10N2O3
SMILES:   O(C(=O)C1=NC([N+]([O-])=C1)(C)C)C
InChI:   InChI=1/C7H10N2O3/c1-7(2)8-5(4-9(7)11)6(10)12-3/h4H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.168 g/mol  logS: -1.74466  SlogP: -0.0688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12661  Sterimol/B1: 2.37052  Sterimol/B2: 2.57921  Sterimol/B3: 4.84154
  Sterimol/B4: 4.88099  Sterimol/L: 10.9577 
 
 Surface and Volume Properties
  Accessible surface: 366.148  Positive charged surface: 228.654  Negative charged surface: 137.494  Volume: 156.25
  Hydrophobic surface: 228.622  Hydrophilic surface: 137.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.