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MAYBRIDGE-ZINC04302470

 MMsINC code: MMs02164573
Type: Neutral
Formula: C8H13N3O2
SMILES:   OCCCC(=O)Nc1[nH]nc(c1)C
InChI:   InChI=1/C8H13N3O2/c1-6-5-7(11-10-6)9-8(13)3-2-4-12/h5,12H,2-4H2,1H3,(H2,9,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -0.52881  SlogP: 0.42912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205439  Sterimol/B1: 2.33677  Sterimol/B2: 2.37592  Sterimol/B3: 2.51196
  Sterimol/B4: 5.44309  Sterimol/L: 14.4098 
 
 Surface and Volume Properties
  Accessible surface: 406.539  Positive charged surface: 286.018  Negative charged surface: 120.52  Volume: 177.375
  Hydrophobic surface: 250.21  Hydrophilic surface: 156.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.