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CHEMBLOCK-ZINC00140958

 MMsINC code: MMs00501596
Type: Neutral
Formula: C9H11Cl2N3O
SMILES:   Clc1cc(Cl)c[n+]([O-])c1N1CCNCC1
InChI:   InChI=1/C9H11Cl2N3O/c10-7-5-8(11)9(14(15)6-7)13-3-1-12-2-4-13/h5-6,12H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.113 g/mol  logS: -2.08306  SlogP: 1.0364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173795  Sterimol/B1: 3.57459  Sterimol/B2: 3.58251  Sterimol/B3: 3.85322
  Sterimol/B4: 5.0434  Sterimol/L: 12.855 
 
 Surface and Volume Properties
  Accessible surface: 415.443  Positive charged surface: 221.913  Negative charged surface: 193.53  Volume: 207.125
  Hydrophobic surface: 350.501  Hydrophilic surface: 64.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00501597
CHEMBLOCK-ZINC00140958