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PUBCHEM-ZINC02170999

MMsINC code: MMs02880090

Type: Neutral
Formula: C9H11Cl2N3O
SMILES:   Clc1c(NC(=O)NN(C)C)cccc1Cl
InChI:   InChI=1/C9H11Cl2N3O/c1-14(2)13-9(15)12-7-5-3-4-6(10)8(7)11/h3-5H,1-2H3,(H2,12,13,15)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.4913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.113 g/mol  logS: -2.66964  SlogP: 2.5915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663557  Sterimol/B1: 2.20836  Sterimol/B2: 3.21685  Sterimol/B3: 4.18697
  Sterimol/B4: 5.15978  Sterimol/L: 12.5601 
 
 Surface and Volume Properties
  Accessible surface: 437.274  Positive charged surface: 252.306  Negative charged surface: 184.969  Volume: 210.5
  Hydrophobic surface: 379.138  Hydrophilic surface: 58.136
 
 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.