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NCID-ZINC00001120

 MMsINC code: MMs02212670
Type: Neutral
Formula: C9H13Cl2N3O2
SMILES:   ClCCN(CCCl)C=1C(=O)NC(=O)NC=1C
InChI:   InChI=1/C9H13Cl2N3O2/c1-6-7(8(15)13-9(16)12-6)14(4-2-10)5-3-11/h2-5H2,1H3,(H2,12,13,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.128 g/mol  logS: -2.21321  SlogP: 0.8369  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.426489  Sterimol/B1: 2.33803  Sterimol/B2: 3.68009  Sterimol/B3: 6.0797
  Sterimol/B4: 6.21935  Sterimol/L: 11.2401 
 
 Surface and Volume Properties
  Accessible surface: 441.378  Positive charged surface: 206.688  Negative charged surface: 234.69  Volume: 224.25
  Hydrophobic surface: 151.098  Hydrophilic surface: 290.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.