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PUBCHEM-ZINC05179035

 MMsINC code: MMs03221202
Type: Neutral
Formula: C12H15Cl2N3O3
SMILES:   ClCCN(\N=C(\C=C\c1oc([N+](=O)[O-])cc1)/C)CCCl
InChI:   InChI=1/C12H15Cl2N3O3/c1-10(15-16(8-6-13)9-7-14)2-3-11-4-5-12(20-11)17(18)19/h2-5H,6-9H2,1H3/b3-2+,15-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.176 g/mol  logS: -4.45423  SlogP: 3.3565  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215369  Sterimol/B1: 2.00309  Sterimol/B2: 4.95443  Sterimol/B3: 6.21704
  Sterimol/B4: 8.44585  Sterimol/L: 12.7567 
 
 Surface and Volume Properties
  Accessible surface: 553.909  Positive charged surface: 239.655  Negative charged surface: 314.254  Volume: 279.375
  Hydrophobic surface: 292.415  Hydrophilic surface: 261.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.