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CHEMDIV-ZINC00132657

 MMsINC code: MMs00834201
Type: Neutral
Formula: C13H15N3O2
SMILES:   OC(=O)C(Nc1ncnc2c1cccc2)CCC
InChI:   InChI=1/C13H15N3O2/c1-2-5-11(13(17)18)16-12-9-6-3-4-7-10(9)14-8-15-12/h3-4,6-8,11H,2,5H2,1H3,(H,17,18)(H,14,15,16)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -3.28218  SlogP: 2.295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122976  Sterimol/B1: 2.22468  Sterimol/B2: 2.8067  Sterimol/B3: 4.4703
  Sterimol/B4: 6.85729  Sterimol/L: 13.2229 
 
 Surface and Volume Properties
  Accessible surface: 473.269  Positive charged surface: 308.677  Negative charged surface: 159.124  Volume: 235.5
  Hydrophobic surface: 297.123  Hydrophilic surface: 176.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00834202
CHEMDIV-ZINC00132657