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CHEMDIV-ZINC06821959

 MMsINC code: MMs01044155
Type: Neutral
Formula: C11H11N3O3
SMILES:   o1c(nnc1C(=O)NCCO)-c1ccccc1
InChI:   InChI=1/C11H11N3O3/c15-7-6-12-9(16)11-14-13-10(17-11)8-4-2-1-3-5-8/h1-5,15H,6-7H2,(H,12,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.227 g/mol  logS: -3.12732  SlogP: 0.4587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00995107  Sterimol/B1: 2.60551  Sterimol/B2: 2.71035  Sterimol/B3: 3.65179
  Sterimol/B4: 3.8713  Sterimol/L: 16.2075 
 
 Surface and Volume Properties
  Accessible surface: 466.038  Positive charged surface: 278.69  Negative charged surface: 187.347  Volume: 211
  Hydrophobic surface: 289.312  Hydrophilic surface: 176.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.