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PUBCHEM-ZINC01700826

 MMsINC code: MMs02818775
Type: Neutral
Formula: C7H7ClN4O
SMILES:   Clc1nc(OCC)c2nc[nH]c2n1
InChI:   InChI=1/C7H7ClN4O/c1-2-13-6-4-5(10-3-9-4)11-7(8)12-6/h3H,2H2,1H3,(H,9,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.613 g/mol  logS: -3.49682  SlogP: 1.405  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0216808  Sterimol/B1: 2.37717  Sterimol/B2: 2.37919  Sterimol/B3: 3.34188
  Sterimol/B4: 6.81576  Sterimol/L: 11.685 
 
 Surface and Volume Properties
  Accessible surface: 381.061  Positive charged surface: 240.325  Negative charged surface: 140.737  Volume: 164.5
  Hydrophobic surface: 256.174  Hydrophilic surface: 124.887
 
 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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Ions/Tautomers related molecules: no related molecules available.