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IBS-ZINC01670529

 MMsINC code: MMs01771760
Type: Neutral
Formula: C6H9N3O3
SMILES:   O=C1NC(=O)NC=C1NCCO
InChI:   InChI=1/C6H9N3O3/c10-2-1-7-4-3-8-6(12)9-5(4)11/h3,7,10H,1-2H2,(H2,8,9,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.156 g/mol  logS: -0.043  SlogP: -1.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339737  Sterimol/B1: 2.49648  Sterimol/B2: 2.50094  Sterimol/B3: 2.81359
  Sterimol/B4: 5.06474  Sterimol/L: 11.9029 
 
 Surface and Volume Properties
  Accessible surface: 339.387  Positive charged surface: 237.894  Negative charged surface: 101.492  Volume: 144.125
  Hydrophobic surface: 128.596  Hydrophilic surface: 210.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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.