MMsINC Database Search


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MMsINC code: MMs01752640

Type: Tautomer
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(N\N=C/c1ccc(cc1)CC)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C17H16N4O/c1-2-12-3-5-13(6-4-12)10-20-21-17(22)14-7-8-15-16(9-14)19-11-18-15/h3-11H,2H2,1H3,(H,18,19)(H,21,22)/b20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.029 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -4.94699	SlogP: 2.88917	Reactive groups: 0

Topological Properties
Globularity: 0.0372788	Sterimol/B1: 2.36476	Sterimol/B2: 2.43822	Sterimol/B3: 4.01663
Sterimol/B4: 7.61571	Sterimol/L: 16.1142

Surface and Volume Properties
Accessible surface: 539.122	Positive charged surface: 339.538	Negative charged surface: 199.584	Volume: 285.5
Hydrophobic surface: 380.695	Hydrophilic surface: 158.427

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01752639
IBS-ZINC00546501