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PUBCHEM-ZINC04658766

 MMsINC code: MMs03148610
Type: Neutral
Formula: C14H20N4O3
SMILES:   o1nc2c(n1)ccc([N+](=O)[O-])c2N(CCCC)CCCC
InChI:   InChI=1/C14H20N4O3/c1-3-5-9-17(10-6-4-2)14-12(18(19)20)8-7-11-13(14)16-21-15-11/h7-8H,3-6,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.339 g/mol  logS: -4.64557  SlogP: 3.5376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254313  Sterimol/B1: 2.38606  Sterimol/B2: 5.0568  Sterimol/B3: 5.18438
  Sterimol/B4: 9.112  Sterimol/L: 12.7026 
 
 Surface and Volume Properties
  Accessible surface: 524.754  Positive charged surface: 325.911  Negative charged surface: 198.843  Volume: 276.75
  Hydrophobic surface: 332.129  Hydrophilic surface: 192.625
 
 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.