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NCID-ZINC05733538

 MMsINC code: MMs02492125
Type: Neutral
Formula: C15H21Cl2N5O6
SMILES:   ClCCN(CCCl)c1cc(C(=O)NCC[N+]([O-])(C)C)c([N+](=O)[O-])cc1[N+
](=O)[O-]
InChI:   InChI=1/C15H21Cl2N5O6/c1-22(2,28)8-5-18-15(23)11-9-13(19(6-3-16)7-4-17)14(21(26)27)10-12(11)20(24)25/h9-10H,3-8H2,1-2H3,(H,18,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.268 g/mol  logS: -4.80062  SlogP: 2.091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132553  Sterimol/B1: 3.78374  Sterimol/B2: 4.55688  Sterimol/B3: 6.916
  Sterimol/B4: 7.90458  Sterimol/L: 15.7637 
 
 Surface and Volume Properties
  Accessible surface: 662.299  Positive charged surface: 328.272  Negative charged surface: 334.027  Volume: 360.75
  Hydrophobic surface: 316.928  Hydrophilic surface: 345.371
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.