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IBS-ZINC05322382

 MMsINC code: MMs01938619
Type: Tautomer
Formula: C19H23N5
SMILES:   n12ncc(c1N=C(C=C2N1CCN(CC1)C)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H23N5/c1-14-4-6-16(7-5-14)17-13-20-24-18(12-15(2)21-19(17)24)23-10-8-22(3)9-11-23/h4-7,12-13H,8-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.428 g/mol  logS: -4.11028  SlogP: 3.01032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418542  Sterimol/B1: 2.99098  Sterimol/B2: 3.80701  Sterimol/B3: 4.05049
  Sterimol/B4: 6.27968  Sterimol/L: 18.2628 
 
 Surface and Volume Properties
  Accessible surface: 601.589  Positive charged surface: 453.928  Negative charged surface: 147.662  Volume: 328.125
  Hydrophobic surface: 569.036  Hydrophilic surface: 32.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01938618
IBS-ZINC05322382