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ALFAAESAR-ZINC05239470

 MMsINC code: MMs00025744
Type: Neutral
Formula: C10H13N3O2
SMILES:   O=C(CCCN(N=O)C)c1cccnc1
InChI:   InChI=1/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.233 g/mol  logS: -0.71563  SlogP: 1.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441387  Sterimol/B1: 2.33926  Sterimol/B2: 3.38258  Sterimol/B3: 3.70814
  Sterimol/B4: 4.43418  Sterimol/L: 14.7777 
 
 Surface and Volume Properties
  Accessible surface: 426.415  Positive charged surface: 287.267  Negative charged surface: 139.147  Volume: 201.125
  Hydrophobic surface: 378.952  Hydrophilic surface: 47.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.