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ASINEX-ZINC02641082

 MMsINC code: MMs00275888
Type: Neutral
Formula: C17H14N4O3
SMILES:   O(C)c1ccc(cc1)-c1nn(cc1C=C(C#N)C#N)CCC(O)=O
InChI:   InChI=1/C17H14N4O3/c1-24-15-4-2-13(3-5-15)17-14(8-12(9-18)10-19)11-21(20-17)7-6-16(22)23/h2-5,8,11H,6-7H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=64.3434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.324 g/mol  logS: -3.28196  SlogP: 2.73037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477457  Sterimol/B1: 2.51717  Sterimol/B2: 3.35425  Sterimol/B3: 3.7706
  Sterimol/B4: 9.01139  Sterimol/L: 16.6997 
 
 Surface and Volume Properties
  Accessible surface: 586.389  Positive charged surface: 345.88  Negative charged surface: 240.51  Volume: 302.25
  Hydrophobic surface: 312.736  Hydrophilic surface: 273.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00275889
ASINEX-ZINC02641082