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NCID-ZINC04823161

 MMsINC code: MMs02409872
Type: Neutral
Formula: C16H20N6O
SMILES:   Oc1ccc(Nc2ncnc3[nH]cnc23)cc1CN(CC)CC
InChI:   InChI=1/C16H20N6O/c1-3-22(4-2)8-11-7-12(5-6-13(11)23)21-16-14-15(18-9-17-14)19-10-20-16/h5-7,9-10,23H,3-4,8H2,1-2H3,(H2,17,18,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.377 g/mol  logS: -3.56744  SlogP: 2.9103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347535  Sterimol/B1: 2.37359  Sterimol/B2: 3.89218  Sterimol/B3: 4.66054
  Sterimol/B4: 5.16753  Sterimol/L: 17.3471 
 
 Surface and Volume Properties
  Accessible surface: 555.611  Positive charged surface: 426.443  Negative charged surface: 129.168  Volume: 302.25
  Hydrophobic surface: 348.756  Hydrophilic surface: 206.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02409873
NCID-ZINC04823161