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PUBCHEM-ZINC05514931

 MMsINC code: MMs03294308
Type: Neutral
Formula: C9H16N3O3+
SMILES:   O(C(=O)C(N/C(/O)=C\[N+]#N)CCCC)C
InChI:   InChI=1/C9H15N3O3/c1-3-4-5-7(9(14)15-2)12-8(13)6-11-10/h6-7,12H,3-5H2,1-2H3/p+1/b8-6-/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.245 g/mol  logS: -1.33878  SlogP: 1.51778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934255  Sterimol/B1: 2.7734  Sterimol/B2: 3.28944  Sterimol/B3: 6.15401
  Sterimol/B4: 6.3481  Sterimol/L: 12.1353 
 
 Surface and Volume Properties
  Accessible surface: 459.116  Positive charged surface: 301.358  Negative charged surface: 157.758  Volume: 210.5
  Hydrophobic surface: 299.205  Hydrophilic surface: 159.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.