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PUBCHEM-ZINC05720693

 MMsINC code: MMs03358332
Type: Neutral
Formula: C16H20N4O2
SMILES:   OC(=O)c1cc2ncnc(NCC(N3CCCC3)C)c2cc1
InChI:   InChI=1/C16H20N4O2/c1-11(20-6-2-3-7-20)9-17-15-13-5-4-12(16(21)22)8-14(13)18-10-19-15/h4-5,8,10-11H,2-3,6-7,9H2,1H3,(H,21,22)(H,17,18,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.362 g/mol  logS: -2.98902  SlogP: 2.2242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391659  Sterimol/B1: 2.30039  Sterimol/B2: 2.46403  Sterimol/B3: 4.76644
  Sterimol/B4: 7.24852  Sterimol/L: 17.2148 
 
 Surface and Volume Properties
  Accessible surface: 549.16  Positive charged surface: 386.495  Negative charged surface: 156.791  Volume: 293.25
  Hydrophobic surface: 355.592  Hydrophilic surface: 193.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.