MMsINC Database Search


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MMsINC code: MMs00596584

Type: Neutral
Formula: C₁₄H₁₃N₃OS

SMILES:

s1c2ncnc(Nc3ccccc3OC)c2cc1C

InChI:

InChI=1/C14H13N3OS/c1-9-7-10-13(15-8-16-14(10)19-9)17-11-5-3-4-6-12(11)18-2/h3-8H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8479 kcal/mol

Physical Properties
Molecular Weight: 271.344 g/mol	logS: -4.84802	SlogP: 3.75192	Reactive groups: 0

Topological Properties
Globularity: 0.0293027	Sterimol/B1: 2.54514	Sterimol/B2: 3.20908	Sterimol/B3: 3.60914
Sterimol/B4: 7.30733	Sterimol/L: 14.1967

Surface and Volume Properties
Accessible surface: 489.301	Positive charged surface: 307.846	Negative charged surface: 175.713	Volume: 254.125
Hydrophobic surface: 409.138	Hydrophilic surface: 80.163

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

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Ions/Tautomers related molecules: no related molecules available.