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OTAVA-ZINC05511029

 MMsINC code: MMs02599015
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.51 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: 0.0692971  Sterimol/B1: 2.08685  Sterimol/B2: 2.47767  Sterimol/B3: 3.86651
  Sterimol/B4: 9.02981  Sterimol/L: 13.3261 
 
 Surface and Volume Properties
  Accessible surface: 514.445  Positive charged surface: 397.519  Negative charged surface: 112.75  Volume: 276.25
  Hydrophobic surface: 341.654  Hydrophilic surface: 172.791
 
 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


MMs02599016
OTAVA-ZINC05511029