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NCID-ZINC05047831

 MMsINC code: MMs02432311
Type: Neutral
Formula: C9H10N2O3
SMILES:   OC(=O)CN(N=O)c1ccc(cc1)C
InChI:   InChI=1/C9H10N2O3/c1-7-2-4-8(5-3-7)11(10-14)6-9(12)13/h2-5H,6H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -2.08445  SlogP: 1.56742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654618  Sterimol/B1: 2.94522  Sterimol/B2: 3.0382  Sterimol/B3: 3.25402
  Sterimol/B4: 4.82368  Sterimol/L: 11.8453 
 
 Surface and Volume Properties
  Accessible surface: 386.529  Positive charged surface: 195.558  Negative charged surface: 190.97  Volume: 176.5
  Hydrophobic surface: 285.955  Hydrophilic surface: 100.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02432312
NCID-ZINC05047831