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NCID-ZINC04429568

 MMsINC code: MMs02387556
Type: Neutral
Formula: C6H4Cl2N4
SMILES:   Clc1nc(nc2[nH]c(Cl)nc12)C
InChI:   InChI=1/C6H4Cl2N4/c1-2-9-4(7)3-5(10-2)12-6(8)11-3/h1H3,(H,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.032 g/mol  logS: -3.84581  SlogP: 1.96812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174997  Sterimol/B1: 2.09755  Sterimol/B2: 2.51266  Sterimol/B3: 2.91686
  Sterimol/B4: 6.02647  Sterimol/L: 11.7174 
 
 Surface and Volume Properties
  Accessible surface: 356.675  Positive charged surface: 146.286  Negative charged surface: 210.389  Volume: 153
  Hydrophobic surface: 253.631  Hydrophilic surface: 103.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.