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BACHEM-ZINC01530138

 MMsINC code: MMs00482160
Type: Ionized
Formula: C9H20N3O3+
SMILES:   O=C(NC(CCCC[NH3+])C(=O)[O-])CC[NH3+]
InChI:   InChI=1/C9H19N3O3/c10-5-2-1-3-7(9(14)15)12-8(13)4-6-11/h7H,1-6,10-11H2,(H,12,13)(H,14,15)/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.19831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.277 g/mol  logS: 0.15943  SlogP: -3.7347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547997  Sterimol/B1: 2.77466  Sterimol/B2: 3.10259  Sterimol/B3: 3.97701
  Sterimol/B4: 5.87955  Sterimol/L: 14.1143 
 
 Surface and Volume Properties
  Accessible surface: 475.213  Positive charged surface: 378.675  Negative charged surface: 96.5382  Volume: 219
  Hydrophobic surface: 197.513  Hydrophilic surface: 277.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs00482159
BACHEM-ZINC01530138