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NCID-ZINC01604649

 MMsINC code: MMs02257074
Type: Tautomer
Formula: C9H9Cl2N5
SMILES:   Clc1cc2nc([nH]c2cc1Cl)N\C(=N/C)\N
InChI:   InChI=1/C9H9Cl2N5/c1-13-8(12)16-9-14-6-2-4(10)5(11)3-7(6)15-9/h2-3H,1H3,(H4,12,13,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.112 g/mol  logS: -4.11897  SlogP: 2.2261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146541  Sterimol/B1: 2.4429  Sterimol/B2: 2.65997  Sterimol/B3: 3.35526
  Sterimol/B4: 4.70725  Sterimol/L: 14.7532 
 
 Surface and Volume Properties
  Accessible surface: 441.676  Positive charged surface: 232.962  Negative charged surface: 208.715  Volume: 209.75
  Hydrophobic surface: 302.319  Hydrophilic surface: 139.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs02257073
NCID-ZINC01604649