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NCID-ZINC01586684

 MMsINC code: MMs02242716
Type: Neutral
Formula: C7H9ClN4O2
SMILES:   ClCCNC(=O)NC1=NC(=O)NC=C1
InChI:   InChI=1/C7H9ClN4O2/c8-2-4-10-7(14)12-5-1-3-9-6(13)11-5/h1,3H,2,4H2,(H3,9,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.60896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.628 g/mol  logS: -1.50163  SlogP: 0.1598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0125385  Sterimol/B1: 2.3736  Sterimol/B2: 2.3765  Sterimol/B3: 2.55073
  Sterimol/B4: 5.62536  Sterimol/L: 14.2068 
 
 Surface and Volume Properties
  Accessible surface: 399.496  Positive charged surface: 221.294  Negative charged surface: 178.202  Volume: 178
  Hydrophobic surface: 162.337  Hydrophilic surface: 237.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.