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ASINEX-ZINC04937160

 MMsINC code: MMs00405838
Type: Tautomer
Formula: C18H19N5
SMILES:   [nH]1c2c(nc1CCCCc1[nH]c3c(n1)cccc3)cc(N)cc2
InChI:   InChI=1/C18H19N5/c19-12-9-10-15-16(11-12)23-18(22-15)8-4-3-7-17-20-13-5-1-2-6-14(13)21-17/h1-2,5-6,9-11H,3-4,7-8,19H2,(H,20,21)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.385 g/mol  logS: -3.87674  SlogP: 3.58674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359179  Sterimol/B1: 3.43091  Sterimol/B2: 3.85357  Sterimol/B3: 4.05756
  Sterimol/B4: 4.27022  Sterimol/L: 20.5529 
 
 Surface and Volume Properties
  Accessible surface: 601.083  Positive charged surface: 409.587  Negative charged surface: 191.497  Volume: 302.5
  Hydrophobic surface: 452.826  Hydrophilic surface: 148.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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:


MMs00405837
ASINEX-ZINC04937160