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APOLLO-ZINC03883872

 MMsINC code: MMs00056377
Type: Neutral
Formula: C10H6Cl2N4
SMILES:   Clc1cc(-n2ncc(C#N)c2N)ccc1Cl
InChI:   InChI=1/C10H6Cl2N4/c11-8-2-1-7(3-9(8)12)16-10(14)6(4-13)5-15-16/h1-3,5H,14H2

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Potential Energy
Epot(MMFF94)=77.9826 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: 0.0295536  Sterimol/B1: 2.18578  Sterimol/B2: 2.44617  Sterimol/B3: 3.14022
  Sterimol/B4: 6.04917  Sterimol/L: 14.3147 
 
 Surface and Volume Properties
  Accessible surface: 426.196  Positive charged surface: 172.254  Negative charged surface: 253.942  Volume: 208.125
  Hydrophobic surface: 290.914  Hydrophilic surface: 135.282
 
 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.