MMsINC Database Search


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MMsINC code: MMs00851156

Type: Tautomer
Formula: C₁₉H₁₇N₅

SMILES:

n1cnc2n(ncc2c1Nc1ccccc1)-c1ccc(cc1C)C

InChI:

InChI=1/C19H17N5/c1-13-8-9-17(14(2)10-13)24-19-16(11-22-24)18(20-12-21-19)23-15-6-4-3-5-7-15/h3-12H,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.383 kcal/mol

Physical Properties
Molecular Weight: 315.38 g/mol	logS: -5.6188	SlogP: 4.17594	Reactive groups: 0

Topological Properties
Globularity: 0.0350374	Sterimol/B1: 3.00757	Sterimol/B2: 3.328	Sterimol/B3: 3.45755
Sterimol/B4: 5.691	Sterimol/L: 18.3965

Surface and Volume Properties
Accessible surface: 574.136	Positive charged surface: 360.024	Negative charged surface: 209.312	Volume: 311.25
Hydrophobic surface: 507.855	Hydrophilic surface: 66.281

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00851155
CHEMDIV-ZINC00425613