MMsINC Database Search


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MMsINC code: MMs00107766

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

S=C(N\N=C\c1ccc(OCc2ccccc2)cc1)N

InChI:

InChI=1/C15H15N3OS/c16-15(20)18-17-10-12-6-8-14(9-7-12)19-11-13-4-2-1-3-5-13/h1-10H,11H2,(H3,16,18,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8566 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -4.38924	SlogP: 2.6991	Reactive groups: 0

Topological Properties
Globularity: 0.0348017	Sterimol/B1: 3.61749	Sterimol/B2: 3.6176	Sterimol/B3: 3.91944
Sterimol/B4: 4.99135	Sterimol/L: 19.8951

Surface and Volume Properties
Accessible surface: 559.851	Positive charged surface: 301.121	Negative charged surface: 258.73	Volume: 277.25
Hydrophobic surface: 364.184	Hydrophilic surface: 195.667

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules

MMs00107767
ASINEX-ZINC00282906