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IBS-ZINC04813362

 MMsINC code: MMs01897386
Type: Neutral
Formula: C21H19N5O3
SMILES:   O=C\1N(c2c3c(ccc2)cccc3)C(=O)NC(=O)/C/1=C\NCCCn1ccnc1
InChI:   InChI=1/C21H19N5O3/c27-19-17(13-22-9-4-11-25-12-10-23-14-25)20(28)26(21(29)24-19)18-8-3-6-15-5-1-2-7-16(15)18/h1-3,5-8,10,12-14,22H,4,9,11H2,(H,24,27,29)/b17-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -4.66698  SlogP: 2.4493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114868  Sterimol/B1: 2.9115  Sterimol/B2: 2.91258  Sterimol/B3: 7.13803
  Sterimol/B4: 9.07843  Sterimol/L: 15.5833 
 
 Surface and Volume Properties
  Accessible surface: 662.252  Positive charged surface: 411.024  Negative charged surface: 243.429  Volume: 358.5
  Hydrophobic surface: 489.53  Hydrophilic surface: 172.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01897387
IBS-ZINC04813362