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NCID-ZINC04429736

 MMsINC code: MMs02387708
Type: Tautomer
Formula: C7H8ClN5
SMILES:   Clc1[nH]c2ncnc(N(C)C)c2n1
InChI:   InChI=1/C7H8ClN5/c1-13(2)6-4-5(9-3-10-6)12-7(8)11-4/h3H,1-2H3,(H,9,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.629 g/mol  logS: -3.04664  SlogP: 1.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558311  Sterimol/B1: 2.24597  Sterimol/B2: 3.40542  Sterimol/B3: 4.76353
  Sterimol/B4: 4.79594  Sterimol/L: 11.0161 
 
 Surface and Volume Properties
  Accessible surface: 367.452  Positive charged surface: 260.949  Negative charged surface: 106.504  Volume: 168.5
  Hydrophobic surface: 253.609  Hydrophilic surface: 113.843
 
 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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Parent related molecule:


MMs02387707
NCID-ZINC04429736