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AURORAFEINCHEMIE-ZINC06732266

 MMsINC code: MMs00480344
Type: Neutral
Formula: C15H15N3O2
SMILES:   OC(=O)c1cccnc1N1CCCC1c1cccnc1
InChI:   InChI=1/C15H15N3O2/c19-15(20)12-5-2-8-17-14(12)18-9-3-6-13(18)11-4-1-7-16-10-11/h1-2,4-5,7-8,10,13H,3,6,9H2,(H,19,20)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.304 g/mol  logS: -1.39695  SlogP: 2.6118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.533927  Sterimol/B1: 2.23245  Sterimol/B2: 4.13287  Sterimol/B3: 5.10676
  Sterimol/B4: 7.29938  Sterimol/L: 10.4859 
 
 Surface and Volume Properties
  Accessible surface: 445.125  Positive charged surface: 336.864  Negative charged surface: 108.261  Volume: 251.25
  Hydrophobic surface: 341.051  Hydrophilic surface: 104.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00480345
AURORAFEINCHEMIE-ZINC06732266