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IBS-ZINC02431226

 MMsINC code: MMs01861875
Type: Neutral
Formula: C13H13N3O2
SMILES:   O=C1N(C=Nc2c1[nH]c1cc(ccc12)C)CCO
InChI:   InChI=1/C13H13N3O2/c1-8-2-3-9-10(6-8)15-12-11(9)14-7-16(4-5-17)13(12)18/h2-3,6-7,15,17H,4-5H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.266 g/mol  logS: -2.69594  SlogP: 1.58422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378815  Sterimol/B1: 3.03636  Sterimol/B2: 3.15271  Sterimol/B3: 3.17242
  Sterimol/B4: 4.6668  Sterimol/L: 14.8877 
 
 Surface and Volume Properties
  Accessible surface: 455.865  Positive charged surface: 307.081  Negative charged surface: 144.022  Volume: 227.375
  Hydrophobic surface: 317.827  Hydrophilic surface: 138.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.