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CHEMBRIDGE-ZINC04739192

 MMsINC code: MMs00781522
Type: Neutral
Formula: C13H20N4O3
SMILES:   OCCN1CCN(CC1)c1cc(NC)c([N+](=O)[O-])cc1
InChI:   InChI=1/C13H20N4O3/c1-14-12-10-11(2-3-13(12)17(19)20)16-6-4-15(5-7-16)8-9-18/h2-3,10,14,18H,4-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.328 g/mol  logS: -1.74317  SlogP: 0.7508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633466  Sterimol/B1: 2.17431  Sterimol/B2: 3.12415  Sterimol/B3: 4.30186
  Sterimol/B4: 7.21177  Sterimol/L: 15.4639 
 
 Surface and Volume Properties
  Accessible surface: 508.014  Positive charged surface: 373.939  Negative charged surface: 134.075  Volume: 263.875
  Hydrophobic surface: 353.602  Hydrophilic surface: 154.412
 
 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


MMs00781523
CHEMBRIDGE-ZINC04739192