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ASINEX-ZINC00195066

 MMsINC code: MMs00089801
Type: Neutral
Formula: C10H11IN2O2
SMILES:   IC1=CN(CC=C)C(=O)N(CC=C)C1=O
InChI:   InChI=1/C10H11IN2O2/c1-3-5-12-7-8(11)9(14)13(6-4-2)10(12)15/h3-4,7H,1-2,5-6H2

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Potential Energy
Epot(MMFF94)=10.5266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.114 g/mol  logS: -3.06735  SlogP: 2.0079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107957  Sterimol/B1: 2.31173  Sterimol/B2: 2.56759  Sterimol/B3: 3.69439
  Sterimol/B4: 8.73902  Sterimol/L: 11.4028 
 
 Surface and Volume Properties
  Accessible surface: 448.845  Positive charged surface: 214.318  Negative charged surface: 234.527  Volume: 222.5
  Hydrophobic surface: 286.34  Hydrophilic surface: 162.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.