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MAYBRIDGE-ZINC00124112

 MMsINC code: MMs02135861
Type: Neutral
Formula: C15H9ClN4O2
SMILES:   Clc1ccc(-n2ncc(C(OC)=O)c2C=C(C#N)C#N)cc1
InChI:   InChI=1/C15H9ClN4O2/c1-22-15(21)13-9-19-20(12-4-2-11(16)3-5-12)14(13)6-10(7-17)8-18/h2-6,9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.716 g/mol  logS: -4.05144  SlogP: 2.74287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384246  Sterimol/B1: 2.64679  Sterimol/B2: 3.76057  Sterimol/B3: 4.11642
  Sterimol/B4: 7.27447  Sterimol/L: 15.9613 
 
 Surface and Volume Properties
  Accessible surface: 515.295  Positive charged surface: 258.711  Negative charged surface: 256.584  Volume: 272.5
  Hydrophobic surface: 353.761  Hydrophilic surface: 161.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.