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CHEMBRIDGE-ZINC04908708

 MMsINC code: MMs00810735
Type: Neutral
Formula: C14H20N4O3
SMILES:   O=C(Nc1ccccc1[N+](=O)[O-])NCCCN1CCCC1
InChI:   InChI=1/C14H20N4O3/c19-14(15-8-5-11-17-9-3-4-10-17)16-12-6-1-2-7-13(12)18(20)21/h1-2,6-7H,3-5,8-11H2,(H2,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.339 g/mol  logS: -2.87046  SlogP: 2.2022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175856  Sterimol/B1: 2.54188  Sterimol/B2: 2.91241  Sterimol/B3: 2.97142
  Sterimol/B4: 6.77075  Sterimol/L: 18.164 
 
 Surface and Volume Properties
  Accessible surface: 552.024  Positive charged surface: 370.791  Negative charged surface: 181.234  Volume: 277
  Hydrophobic surface: 422.779  Hydrophilic surface: 129.245
 
 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


MMs00810736
CHEMBRIDGE-ZINC04908708