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COMGENEX-ZINC06721990

 MMsINC code: MMs01192648
Type: Neutral
Formula: C16H19N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)C(C)C)CNC(=O)C1CC1
InChI:   InChI=1/C16H19N3O3/c1-9(2)19-13-6-5-11(16(21)22)7-12(13)18-14(19)8-17-15(20)10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -2.60922  SlogP: 2.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757663  Sterimol/B1: 2.5104  Sterimol/B2: 2.83072  Sterimol/B3: 4.34839
  Sterimol/B4: 8.34538  Sterimol/L: 16.7864 
 
 Surface and Volume Properties
  Accessible surface: 561.788  Positive charged surface: 343.422  Negative charged surface: 218.367  Volume: 292.25
  Hydrophobic surface: 309.549  Hydrophilic surface: 252.239
 
 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


MMs01192649
COMGENEX-ZINC06721990