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MMsINC code: MMs02219952

Type: Tautomer
Formula: C₁₅H₁₈N₄

SMILES:

N=1C2=C(CN(CC2)Cc2ccccc2)C(=N)N(C=1)C

InChI:

InChI=1/C15H18N4/c1-18-11-17-14-7-8-19(10-13(14)15(18)16)9-12-5-3-2-4-6-12/h2-6,11,16H,7-10H2,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6694 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -2.66259	SlogP: 2.36377	Reactive groups: 0

Topological Properties
Globularity: 0.0764441	Sterimol/B1: 3.16474	Sterimol/B2: 3.27591	Sterimol/B3: 3.96505
Sterimol/B4: 4.9817	Sterimol/L: 15.3662

Surface and Volume Properties
Accessible surface: 486.685	Positive charged surface: 360.237	Negative charged surface: 126.449	Volume: 258.25
Hydrophobic surface: 396.692	Hydrophilic surface: 89.993

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:

MMs02219951
NCID-ZINC01556528