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COMGENEX-ZINC06690832

 MMsINC code: MMs01186379
Type: Neutral
Formula: C16H19N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C1CC1)CNC(=O)CCC
InChI:   InChI=1/C16H19N3O3/c1-2-3-15(20)17-9-14-18-12-8-10(16(21)22)4-7-13(12)19(14)11-5-6-11/h4,7-8,11H,2-3,5-6,9H2,1H3,(H,17,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -2.92267  SlogP: 2.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591106  Sterimol/B1: 2.41862  Sterimol/B2: 3.71887  Sterimol/B3: 4.83574
  Sterimol/B4: 6.65389  Sterimol/L: 18.1762 
 
 Surface and Volume Properties
  Accessible surface: 570.39  Positive charged surface: 370.392  Negative charged surface: 199.998  Volume: 294
  Hydrophobic surface: 347.918  Hydrophilic surface: 222.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01186380
COMGENEX-ZINC06690832