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ENAMINE-ZINC03885032

 MMsINC code: MMs01526915
Type: Neutral
Formula: C19H16N6O2
SMILES:   OC(=O)c1c2c(nc(c1)-c1cccnc1)n(nc2C)-c1nc(cc(n1)C)C
InChI:   InChI=1/C19H16N6O2/c1-10-7-11(2)22-19(21-10)25-17-16(12(3)24-25)14(18(26)27)8-15(23-17)13-5-4-6-20-9-13/h4-9H,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.377 g/mol  logS: -4.9156  SlogP: 2.89596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121717  Sterimol/B1: 2.51958  Sterimol/B2: 2.59071  Sterimol/B3: 3.78331
  Sterimol/B4: 9.76925  Sterimol/L: 14.4294 
 
 Surface and Volume Properties
  Accessible surface: 595.741  Positive charged surface: 382.47  Negative charged surface: 202.742  Volume: 334
  Hydrophobic surface: 449.953  Hydrophilic surface: 145.788
 
 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


MMs01526916
ENAMINE-ZINC03885032