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NCID-ZINC01562317

 MMsINC code: MMs02224306
Type: Neutral
Formula: C7H8ClN5
SMILES:   Clc1nc(NC)c2n(cnc2n1)C
InChI:   InChI=1/C7H8ClN5/c1-9-5-4-6(10-3-13(4)2)12-7(8)11-5/h3H,1-2H3,(H,9,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.53648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.629 g/mol  logS: -2.8097  SlogP: 1.4176  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0339357  Sterimol/B1: 2.42252  Sterimol/B2: 2.56004  Sterimol/B3: 2.56674
  Sterimol/B4: 7.18721  Sterimol/L: 9.94042 
 
 Surface and Volume Properties
  Accessible surface: 375.657  Positive charged surface: 251.998  Negative charged surface: 123.659  Volume: 171.375
  Hydrophobic surface: 290.983  Hydrophilic surface: 84.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02224307
NCID-ZINC01562317