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CHEMBRIDGE-ZINC04751104

 MMsINC code: MMs00784083
Type: Neutral
Formula: C19H18N6O3
SMILES:   O(C)c1cc(cc(OC)c1O)\C=N\Nc1nc2[nH]c3c(cc(cc3)C)c2nn1
InChI:   InChI=1/C19H18N6O3/c1-10-4-5-13-12(6-10)16-18(21-13)22-19(25-23-16)24-20-9-11-7-14(27-2)17(26)15(8-11)28-3/h4-9,26H,1-3H3,(H2,21,22,24,25)/b20-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.392 g/mol  logS: -5.58694  SlogP: 2.98332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00398447  Sterimol/B1: 2.35632  Sterimol/B2: 2.51442  Sterimol/B3: 4.11324
  Sterimol/B4: 6.70964  Sterimol/L: 20.4908 
 
 Surface and Volume Properties
  Accessible surface: 667.95  Positive charged surface: 465.127  Negative charged surface: 197.195  Volume: 344.375
  Hydrophobic surface: 458.957  Hydrophilic surface: 208.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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.