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ENAMINE-ZINC06553364

 MMsINC code: MMs01672991
Type: Tautomer
Formula: C19H19N5O3
SMILES:   O=C1NC(=Nc2c1cccc2)CN(C(C(=O)NC(=O)N)c1ccccc1)C
InChI:   InChI=1/C19H19N5O3/c1-24(11-15-21-14-10-6-5-9-13(14)17(25)22-15)16(18(26)23-19(20)27)12-7-3-2-4-8-12/h2-10,16H,11H2,1H3,(H,21,22,25)(H3,20,23,26,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.393 g/mol  logS: -4.36433  SlogP: 1.4235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105671  Sterimol/B1: 2.46306  Sterimol/B2: 4.64342  Sterimol/B3: 5.64941
  Sterimol/B4: 6.83391  Sterimol/L: 15.4432 
 
 Surface and Volume Properties
  Accessible surface: 606.997  Positive charged surface: 379.014  Negative charged surface: 227.983  Volume: 335.625
  Hydrophobic surface: 390.663  Hydrophilic surface: 216.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01672990
ENAMINE-ZINC06553364