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ACDBLOCKS-ZINC04234681

 MMsINC code: MMs00001980
Type: Neutral
Formula: C11H13N3O2
SMILES:   O(C)c1cc(ccc1OC)-c1n[nH]c(N)c1
InChI:   InChI=1/C11H13N3O2/c1-15-9-4-3-7(5-10(9)16-2)8-6-11(12)14-13-8/h3-6H,1-2H3,(H3,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -2.349  SlogP: 1.6761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109914  Sterimol/B1: 2.06023  Sterimol/B2: 2.38316  Sterimol/B3: 2.42529
  Sterimol/B4: 7.43375  Sterimol/L: 14.173 
 
 Surface and Volume Properties
  Accessible surface: 447.154  Positive charged surface: 327.337  Negative charged surface: 119.816  Volume: 209.125
  Hydrophobic surface: 301.379  Hydrophilic surface: 145.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.