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PUBCHEM-ZINC05116927

 MMsINC code: MMs03204583
Type: Ionized
Formula: C5H10N3O+
SMILES:   OC(C[NH3+])c1[nH]cnc1
InChI:   InChI=1/C5H9N3O/c6-1-5(9)4-2-7-3-8-4/h2-3,5,9H,1,6H2,(H,7,8)/p+1/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.155 g/mol  logS: 0.41999  SlogP: -1.2195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155571  Sterimol/B1: 2.25013  Sterimol/B2: 2.77603  Sterimol/B3: 3.43202
  Sterimol/B4: 4.64155  Sterimol/L: 9.91227 
 
 Surface and Volume Properties
  Accessible surface: 312.183  Positive charged surface: 277.755  Negative charged surface: 34.4284  Volume: 125.625
  Hydrophobic surface: 154.337  Hydrophilic surface: 157.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs03204582
PUBCHEM-ZINC05116927