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ASINEX-ZINC00213822

 MMsINC code: MMs00093471
Type: Neutral
Formula: C15H17N5O2
SMILES:   O(C)c1cc(ccc1OC)CCNc1ncnc2[nH]cnc12
InChI:   InChI=1/C15H17N5O2/c1-21-11-4-3-10(7-12(11)22-2)5-6-16-14-13-15(18-8-17-13)20-9-19-14/h3-4,7-9H,5-6H2,1-2H3,(H2,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -3.50979  SlogP: 2.02467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779301  Sterimol/B1: 2.15307  Sterimol/B2: 4.03909  Sterimol/B3: 4.45891
  Sterimol/B4: 7.28725  Sterimol/L: 17.5274 
 
 Surface and Volume Properties
  Accessible surface: 568.879  Positive charged surface: 467.006  Negative charged surface: 101.873  Volume: 283.75
  Hydrophobic surface: 414.254  Hydrophilic surface: 154.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.