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NCID-ZINC01672981

 MMsINC code: MMs02308989
Type: Neutral
Formula: C7H8ClN5
SMILES:   Clc1nc(NC)c2c(n1)n(nc2)C
InChI:   InChI=1/C7H8ClN5/c1-9-5-4-3-10-13(2)6(4)12-7(8)11-5/h3H,1-2H3,(H,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.629 g/mol  logS: -2.67272  SlogP: 1.4176  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0211635  Sterimol/B1: 2.37492  Sterimol/B2: 2.51274  Sterimol/B3: 4.09377
  Sterimol/B4: 6.04565  Sterimol/L: 11.712 
 
 Surface and Volume Properties
  Accessible surface: 384.934  Positive charged surface: 268.056  Negative charged surface: 110.627  Volume: 170.375
  Hydrophobic surface: 312.447  Hydrophilic surface: 72.487
 
 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: no related molecules available.