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AURORAFEINCHEMIE-ZINC05163634

 MMsINC code: MMs00472563
Type: Neutral
Formula: C15H15N3O3
SMILES:   o1c2c(nc(nc2NC(CC)C(O)=O)C)c2c1cccc2
InChI:   InChI=1/C15H15N3O3/c1-3-10(15(19)20)18-14-13-12(16-8(2)17-14)9-6-4-5-7-11(9)21-13/h4-7,10H,3H2,1-2H3,(H,19,20)(H,16,17,18)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -4.17338  SlogP: 2.95952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921134  Sterimol/B1: 2.17147  Sterimol/B2: 2.69972  Sterimol/B3: 5.82752
  Sterimol/B4: 7.77896  Sterimol/L: 14.3301 
 
 Surface and Volume Properties
  Accessible surface: 525.24  Positive charged surface: 329.764  Negative charged surface: 189.773  Volume: 265.875
  Hydrophobic surface: 365.969  Hydrophilic surface: 159.271
 
 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


MMs00472564
AURORAFEINCHEMIE-ZINC05163634