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IBS-ZINC04889230

 MMsINC code: MMs01905370
Type: Neutral
Formula: C18H16N4O2
SMILES:   OC(=O)c1ccc(N=Nc2c(n(nc2C)-c2ccccc2)C)cc1
InChI:   InChI=1/C18H16N4O2/c1-12-17(13(2)22(21-12)16-6-4-3-5-7-16)20-19-15-10-8-14(9-11-15)18(23)24/h3-11H,1-2H3,(H,23,24)/b20-19+

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Potential Energy
Epot(MMFF94)=91.0811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -4.02777  SlogP: 4.60274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0152209  Sterimol/B1: 2.239  Sterimol/B2: 2.48561  Sterimol/B3: 3.16194
  Sterimol/B4: 6.92427  Sterimol/L: 18.9424 
 
 Surface and Volume Properties
  Accessible surface: 581.012  Positive charged surface: 318.893  Negative charged surface: 262.119  Volume: 305.5
  Hydrophobic surface: 464.333  Hydrophilic surface: 116.679
 
 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


MMs01905371
IBS-ZINC04889230