MMsINC Database Search


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MMsINC code: MMs01683475

Type: Neutral
Formula: C₁₅H₁₅N₃OS

SMILES:

s1c2ncnc(N(Cc3ccc(OC)cc3)C)c2cc1

InChI:

InChI=1/C15H15N3OS/c1-18(9-11-3-5-12(19-2)6-4-11)14-13-7-8-20-15(13)17-10-16-14/h3-8,10H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.099 kcal/mol

Physical Properties
Molecular Weight: 285.371 g/mol	logS: -4.60962	SlogP: 3.6027	Reactive groups: 0

Topological Properties
Globularity: 0.0776501	Sterimol/B1: 2.51744	Sterimol/B2: 3.92478	Sterimol/B3: 4.96916
Sterimol/B4: 5.68263	Sterimol/L: 16.4266

Surface and Volume Properties
Accessible surface: 507.058	Positive charged surface: 330.213	Negative charged surface: 172.771	Volume: 268.875
Hydrophobic surface: 419.183	Hydrophilic surface: 87.875

Pharmacophoric Properties
Hydrogen bond donors: 0	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.