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ASINEX-ZINC02641082

 MMsINC code: MMs00275889
Type: Ionized
Formula: C17H13N4O3-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.316 g/mol  logS: -3.54241  SlogP: 1.39567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725794  Sterimol/B1: 3.00763  Sterimol/B2: 3.33022  Sterimol/B3: 4.12497
  Sterimol/B4: 8.55486  Sterimol/L: 16.4253 
 
 Surface and Volume Properties
  Accessible surface: 585.062  Positive charged surface: 325.818  Negative charged surface: 259.245  Volume: 300
  Hydrophobic surface: 311.566  Hydrophilic surface: 273.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00275888
ASINEX-ZINC02641082