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NCID-ZINC04692625

 MMsINC code: MMs02394111
Type: Neutral
Formula: C16H20N4O6
SMILES:   O1C(CN(\N=C(\C=C\c2oc([N+](=O)[O-])cc2)/C)C1=O)CN1CCOCC1
InChI:   InChI=1/C16H20N4O6/c1-12(2-3-13-4-5-15(25-13)20(22)23)17-19-11-14(26-16(19)21)10-18-6-8-24-9-7-18/h2-5,14H,6-11H2,1H3/b3-2+,17-12-/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=146.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.358 g/mol  logS: -3.74433  SlogP: 1.7299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521746  Sterimol/B1: 2.45896  Sterimol/B2: 3.1219  Sterimol/B3: 4.36958
  Sterimol/B4: 10.4237  Sterimol/L: 15.3598 
 
 Surface and Volume Properties
  Accessible surface: 603.657  Positive charged surface: 378.725  Negative charged surface: 224.931  Volume: 324.125
  Hydrophobic surface: 420.814  Hydrophilic surface: 182.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02394112
NCID-ZINC04692625