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NCID-ZINC01585320

 MMsINC code: MMs02241705
Type: Neutral
Formula: C18H18N8
SMILES:   n1c(nc(nc1C(C)=C)N)-c1cc(ccc1)-c1nc(nc(n1)N)C(C)=C
InChI:   InChI=1/C18H18N8/c1-9(2)13-21-15(25-17(19)23-13)11-6-5-7-12(8-11)16-22-14(10(3)4)24-18(20)26-16/h5-8H,1,3H2,2,4H3,(H2,19,21,23,25)(H2,20,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-44.3306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.398 g/mol  logS: -6.1692  SlogP: 2.6212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00307506  Sterimol/B1: 2.37487  Sterimol/B2: 2.51184  Sterimol/B3: 5.31466
  Sterimol/B4: 5.38742  Sterimol/L: 19.3116 
 
 Surface and Volume Properties
  Accessible surface: 628.147  Positive charged surface: 381.803  Negative charged surface: 235.274  Volume: 333.125
  Hydrophobic surface: 330.861  Hydrophilic surface: 297.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.