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CHEMDIV-ZINC05696241

 MMsINC code: MMs00997191
Type: Neutral
Formula: C11H16N6O
SMILES:   OCCN1CCN(CC1)c1ncnc2[nH]cnc12
InChI:   InChI=1/C11H16N6O/c18-6-5-16-1-3-17(4-2-16)11-9-10(13-7-12-9)14-8-15-11/h7-8,18H,1-6H2,(H,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.29 g/mol  logS: -1.5548  SlogP: -0.5328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734898  Sterimol/B1: 2.50239  Sterimol/B2: 2.91463  Sterimol/B3: 4.15476
  Sterimol/B4: 6.69824  Sterimol/L: 13.8786 
 
 Surface and Volume Properties
  Accessible surface: 462.457  Positive charged surface: 412.352  Negative charged surface: 50.1042  Volume: 231.875
  Hydrophobic surface: 296.383  Hydrophilic surface: 166.074
 
 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


MMs00997192
CHEMDIV-ZINC05696241