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NCID-ZINC05580314

 MMsINC code: MMs02477781
Type: Neutral
Formula: C11H12Cl2N4O5
SMILES:   ClCCN(CCCl)c1c([N+](=O)[O-])cc(cc1[N+](=O)[O-])C(=O)N
InChI:   InChI=1/C11H12Cl2N4O5/c12-1-3-15(4-2-13)10-8(16(19)20)5-7(11(14)18)6-9(10)17(21)22/h5-6H,1-4H2,(H2,14,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.146 g/mol  logS: -4.67543  SlogP: 1.8859  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.321665  Sterimol/B1: 3.79165  Sterimol/B2: 5.05598  Sterimol/B3: 6.10691
  Sterimol/B4: 6.45784  Sterimol/L: 12.0242 
 
 Surface and Volume Properties
  Accessible surface: 508.036  Positive charged surface: 184.004  Negative charged surface: 324.032  Volume: 267
  Hydrophobic surface: 142.285  Hydrophilic surface: 365.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.