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ASINEX-ZINC03998876

MMsINC code: MMs00295370

Type: Neutral
Formula: C12H16N4O3
SMILES:   O=C(N1CCN(CC1)c1cc(N)c([N+](=O)[O-])cc1)C
InChI:   InChI=1/C12H16N4O3/c1-9(17)14-4-6-15(7-5-14)10-2-3-12(16(18)19)11(13)8-10/h2-3,8H,4-7,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=144.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.285 g/mol  logS: -2.04618  SlogP: 0.8455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427902  Sterimol/B1: 2.68328  Sterimol/B2: 3.44736  Sterimol/B3: 3.7982
  Sterimol/B4: 4.6034  Sterimol/L: 15.4546 
 
 Surface and Volume Properties
  Accessible surface: 469.75  Positive charged surface: 290.594  Negative charged surface: 179.156  Volume: 237.875
  Hydrophobic surface: 288.873  Hydrophilic surface: 180.877
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.