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NCID-ZINC01581341

 MMsINC code: MMs02238735
Type: Neutral
Formula: C6H4Cl2N4
SMILES:   Clc1nc(Cl)nc2n(ncc12)C
InChI:   InChI=1/C6H4Cl2N4/c1-12-5-3(2-9-12)4(7)10-6(8)11-5/h2H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.032 g/mol  logS: -3.61055  SlogP: 2.0293  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0234834  Sterimol/B1: 2.09709  Sterimol/B2: 2.51296  Sterimol/B3: 4.94152
  Sterimol/B4: 4.99363  Sterimol/L: 10.2619 
 
 Surface and Volume Properties
  Accessible surface: 355.562  Positive charged surface: 164.903  Negative charged surface: 185.099  Volume: 156.25
  Hydrophobic surface: 292.03  Hydrophilic surface: 63.532
 
 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.