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PUBCHEM-ZINC06349892

 MMsINC code: MMs03679894
Type: Neutral
Formula: C20H19N5O5
SMILES:   Oc1n(c2c(cccc2)c1N=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/h3-10,29H,2,11-12H2,1H3,(H,22,28)/b24-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.402 g/mol  logS: -3.39206  SlogP: 2.6117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0196058  Sterimol/B1: 2.21344  Sterimol/B2: 2.57294  Sterimol/B3: 4.04825
  Sterimol/B4: 10.7194  Sterimol/L: 21.137 
 
 Surface and Volume Properties
  Accessible surface: 707.814  Positive charged surface: 452.245  Negative charged surface: 250.707  Volume: 369.875
  Hydrophobic surface: 514.293  Hydrophilic surface: 193.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.