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AURORAFEINCHEMIE-ZINC05138184

 MMsINC code: MMs00472398
Type: Neutral
Formula: C15H15N3O3
SMILES:   o1c2c(nc(nc2NC(C(O)=O)C)CC)c2c1cccc2
InChI:   InChI=1/C15H15N3O3/c1-3-11-17-12-9-6-4-5-7-10(9)21-13(12)14(18-11)16-8(2)15(19)20/h4-8H,3H2,1-2H3,(H,19,20)(H,16,17,18)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -4.17338  SlogP: 2.82337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647797  Sterimol/B1: 2.1218  Sterimol/B2: 2.50145  Sterimol/B3: 4.32291
  Sterimol/B4: 8.80807  Sterimol/L: 14.6828 
 
 Surface and Volume Properties
  Accessible surface: 532.404  Positive charged surface: 335.128  Negative charged surface: 191.306  Volume: 265.375
  Hydrophobic surface: 345.036  Hydrophilic surface: 187.368
 
 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


MMs00472399
AURORAFEINCHEMIE-ZINC05138184