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ACROSORGANICS-ZINC03860557

 MMsINC code: MMs00015460
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=[N+]([O-])c1ccc(NC)cc1
InChI:   InChI=1/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -1.97157  SlogP: 1.6365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139071  Sterimol/B1: 2.37491  Sterimol/B2: 2.3752  Sterimol/B3: 3.25475
  Sterimol/B4: 4.38336  Sterimol/L: 11.6111 
 
 Surface and Volume Properties
  Accessible surface: 331.942  Positive charged surface: 181.983  Negative charged surface: 149.959  Volume: 139.375
  Hydrophobic surface: 225.342  Hydrophilic surface: 106.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.