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IBS-ZINC05452114

 MMsINC code: MMs01948863
Type: Neutral
Formula: C18H20N4O
SMILES:   O1CCN(CC1)C=1n2ncc(c2N=C(C)C=1C)-c1ccccc1
InChI:   InChI=1/C18H20N4O/c1-13-14(2)20-17-16(15-6-4-3-5-7-15)12-19-22(17)18(13)21-8-10-23-11-9-21/h3-7,12H,8-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -3.89806  SlogP: 3.1768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081427  Sterimol/B1: 2.92661  Sterimol/B2: 3.16683  Sterimol/B3: 4.07058
  Sterimol/B4: 7.14432  Sterimol/L: 15.1032 
 
 Surface and Volume Properties
  Accessible surface: 546.057  Positive charged surface: 390.046  Negative charged surface: 156.012  Volume: 309.75
  Hydrophobic surface: 507.556  Hydrophilic surface: 38.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.