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CHEMDIV-ZINC02719658

 MMsINC code: MMs00885898
Type: Neutral
Formula: C15H17N5O2
SMILES:   O(CC)c1cc(ccc1OC)CNc1ncnc2[nH]cnc12
InChI:   InChI=1/C15H17N5O2/c1-3-22-12-6-10(4-5-11(12)21-2)7-16-14-13-15(18-8-17-13)20-9-19-14/h4-6,8-9H,3,7H2,1-2H3,(H2,16,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.334 g/mol  logS: -3.77553  SlogP: 2.6387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116434  Sterimol/B1: 2.48003  Sterimol/B2: 4.66926  Sterimol/B3: 4.80563
  Sterimol/B4: 8.29515  Sterimol/L: 15.5697 
 
 Surface and Volume Properties
  Accessible surface: 567.255  Positive charged surface: 456.064  Negative charged surface: 111.191  Volume: 282.375
  Hydrophobic surface: 394.434  Hydrophilic surface: 172.821
 
 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.