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IBS-ZINC03805439

MMsINC code: MMs01870882

Type: Neutral
Formula: C13H17N3O
SMILES:   O=C(NCCN(C)C)c1c2[nH]ccc2ccc1
InChI:   InChI=1/C13H17N3O/c1-16(2)9-8-15-13(17)11-5-3-4-10-6-7-14-12(10)11/h3-7,14H,8-9H2,1-2H3,(H,15,17)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.299 g/mol  logS: -1.7188  SlogP: 1.4593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237612  Sterimol/B1: 2.38978  Sterimol/B2: 3.17911  Sterimol/B3: 3.71179
  Sterimol/B4: 6.05147  Sterimol/L: 15.7209 
 
 Surface and Volume Properties
  Accessible surface: 478.122  Positive charged surface: 341.499  Negative charged surface: 130.831  Volume: 237.25
  Hydrophobic surface: 394.92  Hydrophilic surface: 83.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01870883
IBS-ZINC03805439