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AURORAFEINCHEMIE-ZINC06733568

 MMsINC code: MMs00480388
Type: Neutral
Formula: C15H15N3O2
SMILES:   OC(=O)c1ccc(nc1)N1CCCC1c1ccncc1
InChI:   InChI=1/C15H15N3O2/c19-15(20)12-3-4-14(17-10-12)18-9-1-2-13(18)11-5-7-16-8-6-11/h3-8,10,13H,1-2,9H2,(H,19,20)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9353 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: 0.164118  Sterimol/B1: 3.21429  Sterimol/B2: 4.16717  Sterimol/B3: 4.7998
  Sterimol/B4: 6.3791  Sterimol/L: 12.6096 
 
 Surface and Volume Properties
  Accessible surface: 489.073  Positive charged surface: 358.897  Negative charged surface: 130.175  Volume: 255.875
  Hydrophobic surface: 368.973  Hydrophilic surface: 120.1
 
 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


MMs00480389
AURORAFEINCHEMIE-ZINC06733568