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PUBCHEM-ZINC02674895

 MMsINC code: MMs02909105
Type: Neutral
Formula: C19H20N4O3
SMILES:   O(C)c1ccc(NC=2N=C3N(C=CC=C3C)C(=O)C=2\C=N\CCO)cc1
InChI:   InChI=1/C19H20N4O3/c1-13-4-3-10-23-18(13)22-17(16(19(23)25)12-20-9-11-24)21-14-5-7-15(26-2)8-6-14/h3-8,10,12,21,24H,9,11H2,1-2H3/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -3.4351  SlogP: 2.0961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317447  Sterimol/B1: 2.44034  Sterimol/B2: 3.67577  Sterimol/B3: 4.31577
  Sterimol/B4: 8.21786  Sterimol/L: 17.5698 
 
 Surface and Volume Properties
  Accessible surface: 605.052  Positive charged surface: 432.892  Negative charged surface: 172.16  Volume: 336.625
  Hydrophobic surface: 475.675  Hydrophilic surface: 129.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.