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COMGENEX-ZINC06690586

 MMsINC code: MMs01186022
Type: Neutral
Formula: C15H19N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)CCNC(=O)CC
InChI:   InChI=1/C15H19N3O3/c1-3-14(19)16-8-7-13-17-11-9-10(15(20)21)5-6-12(11)18(13)4-2/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -2.24375  SlogP: 2.08947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054071  Sterimol/B1: 2.1775  Sterimol/B2: 3.81928  Sterimol/B3: 4.698
  Sterimol/B4: 5.86241  Sterimol/L: 18.3449 
 
 Surface and Volume Properties
  Accessible surface: 541.116  Positive charged surface: 357.917  Negative charged surface: 183.199  Volume: 281.125
  Hydrophobic surface: 329.725  Hydrophilic surface: 211.391
 
 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


MMs01186023
COMGENEX-ZINC06690586