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ACROSORGANICS-ZINC03861395

 MMsINC code: MMs00015890
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=[N+]([O-])c1ccccc1NC
InChI:   InChI=1/C7H8N2O2/c1-8-6-4-2-3-5-7(6)9(10)11/h2-5,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5576 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: 0.0310722  Sterimol/B1: 2.39848  Sterimol/B2: 2.44757  Sterimol/B3: 4.06689
  Sterimol/B4: 5.23241  Sterimol/L: 9.90503 
 
 Surface and Volume Properties
  Accessible surface: 324.812  Positive charged surface: 181.64  Negative charged surface: 143.172  Volume: 140.875
  Hydrophobic surface: 235.641  Hydrophilic surface: 89.171
 
 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.