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COMGENEX-ZINC06690078

 MMsINC code: MMs01185322
Type: Neutral
Formula: C15H20N4O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)CNC(=O)NCCC
InChI:   InChI=1/C15H20N4O3/c1-3-7-16-15(22)17-9-13-18-11-8-10(14(20)21)5-6-12(11)19(13)4-2/h5-6,8H,3-4,7,9H2,1-2H3,(H,20,21)(H2,16,17,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.38008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.35 g/mol  logS: -2.34335  SlogP: 2.4964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0579077  Sterimol/B1: 2.55396  Sterimol/B2: 4.04264  Sterimol/B3: 4.78943
  Sterimol/B4: 5.77265  Sterimol/L: 18.8322 
 
 Surface and Volume Properties
  Accessible surface: 574.29  Positive charged surface: 386.916  Negative charged surface: 187.374  Volume: 292.875
  Hydrophobic surface: 337.049  Hydrophilic surface: 237.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01185323
COMGENEX-ZINC06690078