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NCID-ZINC05580283

 MMsINC code: MMs02477768
Type: Neutral
Formula: C13H16Cl2N4O6
SMILES:   ClCCN(CCCl)c1cc(C(=O)NCCO)c([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C13H16Cl2N4O6/c14-1-4-17(5-2-15)11-7-9(13(21)16-3-6-20)10(18(22)23)8-12(11)19(24)25/h7-8,20H,1-6H2,(H,16,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.199 g/mol  logS: -4.3669  SlogP: 1.5091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.226306  Sterimol/B1: 4.8544  Sterimol/B2: 5.75874  Sterimol/B3: 5.99948
  Sterimol/B4: 6.41115  Sterimol/L: 13.3211 
 
 Surface and Volume Properties
  Accessible surface: 594.993  Positive charged surface: 272.97  Negative charged surface: 322.022  Volume: 312.125
  Hydrophobic surface: 230.753  Hydrophilic surface: 364.24
 
 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.