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MMsINC code: MMs02325665

Type: Tautomer
Formula: C₁₅H₁₆N₄

SMILES:

N(/NC(N)=N)=C(\c1ccc(cc1)C)/c1ccccc1

InChI:

InChI=1/C15H16N4/c1-11-7-9-13(10-8-11)14(18-19-15(16)17)12-5-3-2-4-6-12/h2-10H,1H3,(H4,16,17,19)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4633 kcal/mol

Physical Properties
Molecular Weight: 252.321 g/mol	logS: -4.45884	SlogP: 2.23049	Reactive groups: 0

Topological Properties
Globularity: 0.0408978	Sterimol/B1: 2.852	Sterimol/B2: 3.01132	Sterimol/B3: 3.07165
Sterimol/B4: 8.41022	Sterimol/L: 13.7931

Surface and Volume Properties
Accessible surface: 499.903	Positive charged surface: 300.353	Negative charged surface: 199.55	Volume: 258.625
Hydrophobic surface: 358.425	Hydrophilic surface: 141.478

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs02325664
NCID-ZINC01694478