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IBS-ZINC06664568

 MMsINC code: MMs01963756
Type: Tautomer
Formula: C19H21N7
SMILES:   n1cc(-n2c3N=CN(CCCn4ccnc4)C(=N)c3c(C)c2C)ccc1
InChI:   InChI=1/C19H21N7/c1-14-15(2)26(16-5-3-6-21-11-16)19-17(14)18(20)25(13-23-19)9-4-8-24-10-7-22-12-24/h3,5-7,10-13,20H,4,8-9H2,1-2H3/b20-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.2814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.426 g/mol  logS: -2.36491  SlogP: 3.34311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146839  Sterimol/B1: 2.00538  Sterimol/B2: 3.6806  Sterimol/B3: 4.80831
  Sterimol/B4: 8.8566  Sterimol/L: 15.5813 
 
 Surface and Volume Properties
  Accessible surface: 620.164  Positive charged surface: 447.681  Negative charged surface: 172.483  Volume: 347.375
  Hydrophobic surface: 489.061  Hydrophilic surface: 131.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01963755
IBS-ZINC06664568