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PUBCHEM-ZINC06487025

 MMsINC code: MMs03761846
Type: Ionized
Formula: C10H18N3O3+
SMILES:   O=C(NC(C=O)C)C1N(CCC1)C(=O)C[NH3+]
InChI:   InChI=1/C10H17N3O3/c1-7(6-14)12-10(16)8-3-2-4-13(8)9(15)5-11/h6-8H,2-5,11H2,1H3,(H,12,16)/p+1/t7-,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -0.4088  SlogP: -2.0771  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0753121  Sterimol/B1: 2.81765  Sterimol/B2: 2.96916  Sterimol/B3: 3.25187
  Sterimol/B4: 7.05979  Sterimol/L: 12.8865 
 
 Surface and Volume Properties
  Accessible surface: 457.669  Positive charged surface: 353.614  Negative charged surface: 104.055  Volume: 222.25
  Hydrophobic surface: 249.102  Hydrophilic surface: 208.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03761845
PUBCHEM-ZINC06487025