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IBS-ZINC06665218

 MMsINC code: MMs01964253
Type: Neutral
Formula: C18H21N5O
SMILES:   O=C(NCCc1nc2n(N=C(C)C(=N2)C)c1)c1cc(cc(c1)C)C
InChI:   InChI=1/C18H21N5O/c1-11-7-12(2)9-15(8-11)17(24)19-6-5-16-10-23-18(21-16)20-13(3)14(4)22-23/h7-10H,5-6H2,1-4H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.4 g/mol  logS: -4.71835  SlogP: 2.80241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020281  Sterimol/B1: 2.19094  Sterimol/B2: 2.72871  Sterimol/B3: 3.86376
  Sterimol/B4: 7.22673  Sterimol/L: 19.7629 
 
 Surface and Volume Properties
  Accessible surface: 624.253  Positive charged surface: 394.475  Negative charged surface: 229.778  Volume: 320.875
  Hydrophobic surface: 486.187  Hydrophilic surface: 138.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.