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ENAMINE-ZINC02647783

 MMsINC code: MMs01273344
Type: Neutral
Formula: C19H14N4O2
SMILES:   OC(=O)c1c2c(nc(c1)-c1ccncc1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C19H14N4O2/c1-12-17-15(19(24)25)11-16(13-7-9-20-10-8-13)21-18(17)23(22-12)14-5-3-2-4-6-14/h2-11H,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.347 g/mol  logS: -4.78422  SlogP: 3.48912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280664  Sterimol/B1: 1.97428  Sterimol/B2: 2.60241  Sterimol/B3: 2.9295
  Sterimol/B4: 10.8637  Sterimol/L: 14.4192 
 
 Surface and Volume Properties
  Accessible surface: 553.735  Positive charged surface: 329.402  Negative charged surface: 213.357  Volume: 305.625
  Hydrophobic surface: 438.462  Hydrophilic surface: 115.273
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01273345
ENAMINE-ZINC02647783