MMsINC Database Search


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MMsINC code: MMs00594120

Type: Neutral
Formula: C₁₅H₁₅N₃S

SMILES:

s1c2ncnc(NCc3ccccc3)c2cc1CC

InChI:

InChI=1/C15H15N3S/c1-2-12-8-13-14(17-10-18-15(13)19-12)16-9-11-6-4-3-5-7-11/h3-8,10H,2,9H2,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7253 kcal/mol

Physical Properties
Molecular Weight: 269.372 g/mol	logS: -4.94345	SlogP: 4.13217	Reactive groups: 0

Topological Properties
Globularity: 0.0816995	Sterimol/B1: 2.43914	Sterimol/B2: 3.00056	Sterimol/B3: 4.31372
Sterimol/B4: 8.64526	Sterimol/L: 13.767

Surface and Volume Properties
Accessible surface: 521.259	Positive charged surface: 320.805	Negative charged surface: 194.466	Volume: 261.375
Hydrophobic surface: 410.156	Hydrophilic surface: 111.103

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.