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NCID-ZINC01567628

 MMsINC code: MMs02228655
Type: Tautomer
Formula: C18H22N8
SMILES:   n1ccccc1C(NN\C(=C/C=C(/NNC(=N)c1ncccc1)\C)\C)=N
InChI:   InChI=1/C18H22N8/c1-13(23-25-17(19)15-7-3-5-11-21-15)9-10-14(2)24-26-18(20)16-8-4-6-12-22-16/h3-12,23-24H,1-2H3,(H2,19,25)(H2,20,26)/b13-9-,14-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.43 g/mol  logS: -2.2146  SlogP: 1.82354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00269553  Sterimol/B1: 2.02639  Sterimol/B2: 2.0458  Sterimol/B3: 2.50301
  Sterimol/B4: 6.96262  Sterimol/L: 22.7553 
 
 Surface and Volume Properties
  Accessible surface: 673.034  Positive charged surface: 410.864  Negative charged surface: 262.17  Volume: 344.625
  Hydrophobic surface: 518.901  Hydrophilic surface: 154.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02228654
NCID-ZINC01567628