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MMsINC code: MMs02405166

Type: Tautomer
Formula: C₁₆H₁₆N₄

SMILES:

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

InChI:

InChI=1/C16H16N4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H3,17,18)(H3,19,20)/b2-1-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3377 kcal/mol

Physical Properties
Molecular Weight: 264.332 g/mol	logS: -5.16482	SlogP: 2.42514	Reactive groups: 0

Topological Properties
Globularity: 0.0996407	Sterimol/B1: 2.74411	Sterimol/B2: 3.24479	Sterimol/B3: 3.57307
Sterimol/B4: 7.3212	Sterimol/L: 13.1465

Surface and Volume Properties
Accessible surface: 497.52	Positive charged surface: 313.94	Negative charged surface: 183.58	Volume: 265.75
Hydrophobic surface: 268.922	Hydrophilic surface: 228.598

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

MMs02405165
NCID-ZINC04777954