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IBS-ZINC05071789

 MMsINC code: MMs01921255
Type: Tautomer
Formula: C19H21N5
SMILES:   n1c(nc2c(cccc2)c1N1CCN(CC1)CC)-c1ncccc1
InChI:   InChI=1/C19H21N5/c1-2-23-11-13-24(14-12-23)19-15-7-3-4-8-16(15)21-18(22-19)17-9-5-6-10-20-17/h3-10H,2,11-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.412 g/mol  logS: -4.14335  SlogP: 2.8337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648677  Sterimol/B1: 2.71952  Sterimol/B2: 4.3341  Sterimol/B3: 4.57194
  Sterimol/B4: 8.77742  Sterimol/L: 15.9533 
 
 Surface and Volume Properties
  Accessible surface: 592.589  Positive charged surface: 428.012  Negative charged surface: 160.469  Volume: 320.125
  Hydrophobic surface: 515.943  Hydrophilic surface: 76.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01921254
IBS-ZINC05071789