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VITASM-ZINC04598987

 MMsINC code: MMs03953490
Type: Neutral
Formula: C20H19N5O5
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/NC(=O)CNC(=O)c1ccncc1)CC(OCC)=O
InChI:   InChI=1/C20H19N5O5/c1-2-30-17(27)12-25-15-6-4-3-5-14(15)18(20(25)29)24-23-16(26)11-22-19(28)13-7-9-21-10-8-13/h3-10H,2,11-12H2,1H3,(H,22,28)(H,23,26)/b24-18-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.402 g/mol  logS: -3.7317  SlogP: 0.2416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0195395  Sterimol/B1: 2.21561  Sterimol/B2: 2.57566  Sterimol/B3: 4.0567
  Sterimol/B4: 10.6862  Sterimol/L: 21.2849 
 
 Surface and Volume Properties
  Accessible surface: 710.411  Positive charged surface: 462.635  Negative charged surface: 247.775  Volume: 369.75
  Hydrophobic surface: 483.491  Hydrophilic surface: 226.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.