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AURORAFEINCHEMIE-ZINC04085053

 MMsINC code: MMs00467973
Type: Neutral
Formula: C16H15N3O3
SMILES:   OC(=O)C(NC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)C)C
InChI:   InChI=1/C16H15N3O3/c1-8-14-11(10-5-3-4-6-12(10)19-14)7-13(17-8)15(20)18-9(2)16(21)22/h3-7,9,19H,1-2H3,(H,18,20)(H,21,22)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.6294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.314 g/mol  logS: -3.19881  SlogP: 2.22742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260909  Sterimol/B1: 1.969  Sterimol/B2: 2.97907  Sterimol/B3: 3.14609
  Sterimol/B4: 7.84644  Sterimol/L: 17.0894 
 
 Surface and Volume Properties
  Accessible surface: 540.369  Positive charged surface: 304.231  Negative charged surface: 224.169  Volume: 275.625
  Hydrophobic surface: 359.717  Hydrophilic surface: 180.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00467974
AURORAFEINCHEMIE-ZINC04085053