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TIMTEC-ZINC00105135

 MMsINC code: MMs03945851
Type: Neutral
Formula: C5H8N3O+
SMILES:   O=C(N)C[n+]1cc[nH]c1
InChI:   InChI=1/C5H7N3O/c6-5(9)3-8-2-1-7-4-8/h1-2,4H,3H2,(H2,6,9)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.8912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.139 g/mol  logS: -0.13728  SlogP: -0.9461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113338  Sterimol/B1: 2.91686  Sterimol/B2: 3.02998  Sterimol/B3: 3.13666
  Sterimol/B4: 4.25472  Sterimol/L: 9.88715 
 
 Surface and Volume Properties
  Accessible surface: 305.539  Positive charged surface: 263.741  Negative charged surface: 41.7982  Volume: 119.25
  Hydrophobic surface: 93.5567  Hydrophilic surface: 211.9823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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.