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IBS-ZINC05207787

MMsINC code: MMs01930670

Type: Neutral
Formula: C20H20N6O2
SMILES:   O=C1N(N=Nc2c1cccc2)CCCCCC(=O)Nc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H20N6O2/c27-18(23-20-21-16-10-5-6-11-17(16)22-20)12-2-1-7-13-26-19(28)14-8-3-4-9-15(14)24-25-26/h3-6,8-11H,1-2,7,12-13H2,(H2,21,22,23,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.42 g/mol  logS: -5.25982  SlogP: 4.2165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240812  Sterimol/B1: 2.81102  Sterimol/B2: 2.94125  Sterimol/B3: 4.94675
  Sterimol/B4: 5.89078  Sterimol/L: 22.7984 
 
 Surface and Volume Properties
  Accessible surface: 678.261  Positive charged surface: 410.475  Negative charged surface: 267.786  Volume: 352.25
  Hydrophobic surface: 544.857  Hydrophilic surface: 133.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.