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NCID-ZINC01684400

MMsINC code: MMs02317836

Type: Ionized
Formula: C14H19N4O5+
SMILES:   O1C(CN(\N=C\c2oc([N+](=O)[O-])cc2)C1=O)C[NH+]1CCCCC1
InChI:   InChI=1/C14H18N4O5/c19-14-17(15-8-11-4-5-13(22-11)18(20)21)10-12(23-14)9-16-6-2-1-3-7-16/h4-5,8,12H,1-3,6-7,9-10H2/p+1/b15-8+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.6903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.329 g/mol  logS: -3.37063  SlogP: 0.4113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475401  Sterimol/B1: 2.77049  Sterimol/B2: 2.95378  Sterimol/B3: 4.88974
  Sterimol/B4: 5.90195  Sterimol/L: 18.0024 
 
 Surface and Volume Properties
  Accessible surface: 571.643  Positive charged surface: 363.267  Negative charged surface: 208.376  Volume: 290.5
  Hydrophobic surface: 358.294  Hydrophilic surface: 213.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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MMs02317835
NCID-ZINC01684400