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OTAVA-ZINC05511026

 MMsINC code: MMs02599013
Type: Neutral
Formula: C15H19N3O3
SMILES:   OC(=O)c1cnc2c(cc(N(C)C)cc2)c1NCC(O)C
InChI:   InChI=1/C15H19N3O3/c1-9(19)7-17-14-11-6-10(18(2)3)4-5-13(11)16-8-12(14)15(20)21/h4-6,8-9,19H,7H2,1-3H3,(H,16,17)(H,20,21)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -1.79136  SlogP: 1.7917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686797  Sterimol/B1: 2.12519  Sterimol/B2: 2.39426  Sterimol/B3: 4.27418
  Sterimol/B4: 8.88525  Sterimol/L: 13.2397 
 
 Surface and Volume Properties
  Accessible surface: 518.782  Positive charged surface: 398.489  Negative charged surface: 115.468  Volume: 276.75
  Hydrophobic surface: 342.885  Hydrophilic surface: 175.897
 
 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


MMs02599014
OTAVA-ZINC05511026