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PUBCHEM-ZINC03871912

 MMsINC code: MMs03080814
Type: Neutral
Formula: C10H10N2O4
SMILES:   O=C(NO)c1cc(ccc1)\C=C\C(=O)NO
InChI:   InChI=1/C10H10N2O4/c13-9(11-15)5-4-7-2-1-3-8(6-7)10(14)12-16/h1-6,15-16H,(H,11,13)(H,12,14)/b5-4+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -2.00172  SlogP: 0.3242  Reactive groups: 0
 
 Topological Properties
  Globularity: 5.83355e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09888  Sterimol/B3: 2.56417
  Sterimol/B4: 5.88201  Sterimol/L: 16.3599 
 
 Surface and Volume Properties
  Accessible surface: 428.53  Positive charged surface: 216.433  Negative charged surface: 212.097  Volume: 195.75
  Hydrophobic surface: 176.429  Hydrophilic surface: 252.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03080815
PUBCHEM-ZINC03871912