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NCID-ZINC01572840

 MMsINC code: MMs02232458
Type: Neutral
Formula: C7H8N2O2
SMILES:   O=C(N)c1ccc(NO)cc1
InChI:   InChI=1/C7H8N2O2/c8-7(10)5-1-3-6(9-11)4-2-5/h1-4,9,11H,(H2,8,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.153 g/mol  logS: -1.16127  SlogP: 0.5866  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.18746e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09876  Sterimol/B3: 2.44664
  Sterimol/B4: 4.92707  Sterimol/L: 11.5553 
 
 Surface and Volume Properties
  Accessible surface: 322.429  Positive charged surface: 189.148  Negative charged surface: 133.281  Volume: 140.25
  Hydrophobic surface: 140.233  Hydrophilic surface: 182.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.