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PUBCHEM-ZINC00386419

 MMsINC code: MMs02670185
Type: Neutral
Formula: C16H11ClN4O2
SMILES:   Clc1cc(N2N=C(n3c4c(nc23)cccc4)C(OC)=O)ccc1
InChI:   InChI=1/C16H11ClN4O2/c1-23-15(22)14-19-21(11-6-4-5-10(17)9-11)16-18-12-7-2-3-8-13(12)20(14)16/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.743 g/mol  logS: -5.69996  SlogP: 3.176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00431533  Sterimol/B1: 2.37359  Sterimol/B2: 2.3765  Sterimol/B3: 2.50776
  Sterimol/B4: 10.4909  Sterimol/L: 14.4124 
 
 Surface and Volume Properties
  Accessible surface: 539.277  Positive charged surface: 284.71  Negative charged surface: 254.567  Volume: 286.625
  Hydrophobic surface: 456.082  Hydrophilic surface: 83.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.