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PUBCHEM-ZINC00891679

 MMsINC code: MMs02741561
Type: Neutral
Formula: C19H20N6O3
SMILES:   O(C(=O)c1ccccc1NC(=O)Cn1nc(nn1)-c1ccc(N(C)C)cc1)C
InChI:   InChI=1/C19H20N6O3/c1-24(2)14-10-8-13(9-11-14)18-21-23-25(22-18)12-17(26)20-16-7-5-4-6-15(16)19(27)28-3/h4-11H,12H2,1-3H3,(H,20,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.408 g/mol  logS: -4.2207  SlogP: 2.0978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639893  Sterimol/B1: 3.79815  Sterimol/B2: 4.74644  Sterimol/B3: 5.08419
  Sterimol/B4: 5.55183  Sterimol/L: 20.1707 
 
 Surface and Volume Properties
  Accessible surface: 679.812  Positive charged surface: 462.026  Negative charged surface: 217.785  Volume: 354.875
  Hydrophobic surface: 554.291  Hydrophilic surface: 125.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.