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ASINEX-ZINC01509765

MMsINC code: MMs00255154

Type: Neutral
Formula: C8H10N6O3
SMILES:   O=C1NC(=O)N(c2ncn(c12)CC(=O)NN)C
InChI:   InChI=1/C8H10N6O3/c1-13-6-5(7(16)11-8(13)17)14(3-10-6)2-4(15)12-9/h3H,2,9H2,1H3,(H,12,15)(H,11,16,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=7.1162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.207 g/mol  logS: -1.05281  SlogP: -1.561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763662  Sterimol/B1: 2.62549  Sterimol/B2: 3.78267  Sterimol/B3: 3.83504
  Sterimol/B4: 5.00381  Sterimol/L: 13.3854 
 
 Surface and Volume Properties
  Accessible surface: 418.144  Positive charged surface: 302.15  Negative charged surface: 115.993  Volume: 194.75
  Hydrophobic surface: 154.319  Hydrophilic surface: 263.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.