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IBS-ZINC00540245

 MMsINC code: MMs01750671
Type: Neutral
Formula: C15H16N4O2
SMILES:   O1CCN(CC1)c1ncnc2c1[nH]c1cc(OC)ccc12
InChI:   InChI=1/C15H16N4O2/c1-20-10-2-3-11-12(8-10)18-14-13(11)16-9-17-15(14)19-4-6-21-7-5-19/h2-3,8-9,18H,4-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.319 g/mol  logS: -2.97365  SlogP: 1.9563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240158  Sterimol/B1: 2.95158  Sterimol/B2: 3.24661  Sterimol/B3: 3.3775
  Sterimol/B4: 6.68477  Sterimol/L: 16.2183 
 
 Surface and Volume Properties
  Accessible surface: 507.33  Positive charged surface: 394.015  Negative charged surface: 106.776  Volume: 264.625
  Hydrophobic surface: 395.595  Hydrophilic surface: 111.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.