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MAYBRIDGE-ZINC00150153

 MMsINC code: MMs02141516
Type: Neutral
Formula: C10H6Cl2N4
SMILES:   Clc1c(-n2ncc(C#N)c2N)cccc1Cl
InChI:   InChI=1/C10H6Cl2N4/c11-7-2-1-3-8(9(7)12)16-10(14)6(4-13)5-15-16/h1-3,5H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.092 g/mol  logS: -3.39044  SlogP: 2.63298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058533  Sterimol/B1: 2.22928  Sterimol/B2: 2.4301  Sterimol/B3: 3.60165
  Sterimol/B4: 5.99715  Sterimol/L: 13.1883 
 
 Surface and Volume Properties
  Accessible surface: 425.212  Positive charged surface: 185.005  Negative charged surface: 240.207  Volume: 208
  Hydrophobic surface: 291.026  Hydrophilic surface: 134.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.