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NCID-ZINC04468897

 MMsINC code: MMs02388745
Type: Neutral
Formula: C13H16N4O6
SMILES:   O1C(CN(\N=C/c2oc([N+](=O)[O-])cc2)C1=O)CN1CCOCC1
InChI:   InChI=1/C13H16N4O6/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15/h1-2,7,11H,3-6,8-9H2/b14-7-/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.293 g/mol  logS: -2.93235  SlogP: 0.6747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728989  Sterimol/B1: 3.00365  Sterimol/B2: 4.33975  Sterimol/B3: 4.71192
  Sterimol/B4: 5.77228  Sterimol/L: 14.001 
 
 Surface and Volume Properties
  Accessible surface: 499.701  Positive charged surface: 338.443  Negative charged surface: 161.258  Volume: 275.125
  Hydrophobic surface: 327.548  Hydrophilic surface: 172.153
 
 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


MMs02388746
NCID-ZINC04468897