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PEAKDALE-ZINC01738631

 MMsINC code: MMs02614472
Type: Tautomer
Formula: C20H19N7
SMILES:   n1c(cc(nc1-c1ncccc1)NCCCn1ccnc1)-c1ccncc1
InChI:   InChI=1/C20H19N7/c1-2-7-23-17(4-1)20-25-18(16-5-9-21-10-6-16)14-19(26-20)24-8-3-12-27-13-11-22-15-27/h1-2,4-7,9-11,13-15H,3,8,12H2,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.5191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.421 g/mol  logS: -3.42316  SlogP: 3.5657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213884  Sterimol/B1: 2.53906  Sterimol/B2: 3.51207  Sterimol/B3: 3.70602
  Sterimol/B4: 11.5831  Sterimol/L: 18.3828 
 
 Surface and Volume Properties
  Accessible surface: 657.212  Positive charged surface: 481.67  Negative charged surface: 170.007  Volume: 349.875
  Hydrophobic surface: 533.325  Hydrophilic surface: 123.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs02614471
PEAKDALE-ZINC01738631