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IBS-ZINC04104259

 MMsINC code: MMs01880983
Type: Neutral
Formula: C19H17N5O2
SMILES:   OC(=O)c1ccccc1/C(=N/C(Nc1nc(c2c(n1)cccc2)C)=N)/C
InChI:   InChI=1/C19H17N5O2/c1-11(13-7-3-4-9-15(13)17(25)26)21-18(20)24-19-22-12(2)14-8-5-6-10-16(14)23-19/h3-10H,1-2H3,(H,25,26)(H2,20,22,23,24)/b21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.378 g/mol  logS: -5.67914  SlogP: 3.49229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599504  Sterimol/B1: 2.11012  Sterimol/B2: 2.84593  Sterimol/B3: 4.74569
  Sterimol/B4: 7.30084  Sterimol/L: 18.1033 
 
 Surface and Volume Properties
  Accessible surface: 598.771  Positive charged surface: 363.524  Negative charged surface: 230.383  Volume: 327.5
  Hydrophobic surface: 428.118  Hydrophilic surface: 170.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01880984
IBS-ZINC04104259