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TOSLAB-ZINC04818547

 MMsINC code: MMs03949332
Type: Neutral
Formula: C20H23N7O
SMILES:   O=C(\N=C(\Nc1nc(cc(n1)C)C)/NCCc1nc[nH]c1)c1ccc(cc1)C
InChI:   InChI=1/C20H23N7O/c1-13-4-6-16(7-5-13)18(28)26-19(22-9-8-17-11-21-12-23-17)27-20-24-14(2)10-15(3)25-20/h4-7,10-12H,8-9H2,1-3H3,(H,21,23)(H2,22,24,25,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.452 g/mol  logS: -4.86998  SlogP: 2.56553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157992  Sterimol/B1: 2.62186  Sterimol/B2: 3.11947  Sterimol/B3: 3.16257
  Sterimol/B4: 11.0196  Sterimol/L: 18.1829 
 
 Surface and Volume Properties
  Accessible surface: 674.211  Positive charged surface: 466.41  Negative charged surface: 207.802  Volume: 367.75
  Hydrophobic surface: 520.273  Hydrophilic surface: 153.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03949333
TOSLAB-ZINC04818547