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CHEMBRIDGE-ZINC01631251

 MMsINC code: MMs00694798
Type: Neutral
Formula: C11H10N2O3
SMILES:   OC(=O)\C=C\C(=O)N\N=C\c1ccccc1
InChI:   InChI=1/C11H10N2O3/c14-10(6-7-11(15)16)13-12-8-9-4-2-1-3-5-9/h1-8H,(H,13,14)(H,15,16)/b7-6+,12-8+

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Potential Energy
Epot(MMFF94)=41.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -2.27191  SlogP: 0.7775  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.52355e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09854  Sterimol/B3: 3.41456
  Sterimol/B4: 4.4397  Sterimol/L: 16.8495 
 
 Surface and Volume Properties
  Accessible surface: 455.531  Positive charged surface: 242.396  Negative charged surface: 213.134  Volume: 204.875
  Hydrophobic surface: 270.452  Hydrophilic surface: 185.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00694800
CHEMBRIDGE-ZINC01631251


MMs00694799
CHEMBRIDGE-ZINC01631251