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PUBCHEM-ZINC02548244

 MMsINC code: MMs02899119
Type: Neutral
Formula: C19H17N5O2
SMILES:   OC(=O)c1c2c(ncnc2NCCCc2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C19H17N5O2/c25-19(26)12-5-3-8-15-17(12)18(22-11-21-15)20-10-4-9-16-23-13-6-1-2-7-14(13)24-16/h1-3,5-8,11H,4,9-10H2,(H,23,24)(H,25,26)(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.378 g/mol  logS: -4.4942  SlogP: 3.24897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243131  Sterimol/B1: 2.61206  Sterimol/B2: 3.69577  Sterimol/B3: 4.07337
  Sterimol/B4: 5.86231  Sterimol/L: 18.7679 
 
 Surface and Volume Properties
  Accessible surface: 608.806  Positive charged surface: 382.813  Negative charged surface: 220.233  Volume: 319.75
  Hydrophobic surface: 418.072  Hydrophilic surface: 190.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02899120
PUBCHEM-ZINC02548244