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NCID-ZINC01582732

 MMsINC code: MMs02239722
Type: Neutral
Formula: C9H14Cl2N4O2
SMILES:   ClCCN(CCn1ccnc1[N+](=O)[O-])CCCl
InChI:   InChI=1/C9H14Cl2N4O2/c10-1-4-13(5-2-11)7-8-14-6-3-12-9(14)15(16)17/h3,6H,1-2,4-5,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.143 g/mol  logS: -2.70353  SlogP: 1.8373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12887  Sterimol/B1: 2.60079  Sterimol/B2: 4.21446  Sterimol/B3: 4.4445
  Sterimol/B4: 6.31747  Sterimol/L: 12.1751 
 
 Surface and Volume Properties
  Accessible surface: 483.093  Positive charged surface: 235.982  Negative charged surface: 247.11  Volume: 237
  Hydrophobic surface: 219.454  Hydrophilic surface: 263.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.