MMsINC Database Search


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MMsINC code: MMs00731432

Type: Neutral
Formula: C₁₄H₁₃N₃S

SMILES:

s1c2ncnc(NCc3ccccc3)c2cc1C

InChI:

InChI=1/C14H13N3S/c1-10-7-12-13(16-9-17-14(12)18-10)15-8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4136 kcal/mol

Physical Properties
Molecular Weight: 255.345 g/mol	logS: -4.74168	SlogP: 3.87822	Reactive groups: 0

Topological Properties
Globularity: 0.0788586	Sterimol/B1: 2.11274	Sterimol/B2: 3.61558	Sterimol/B3: 3.62075
Sterimol/B4: 8.48002	Sterimol/L: 14.0819

Surface and Volume Properties
Accessible surface: 488.654	Positive charged surface: 283.129	Negative charged surface: 199.658	Volume: 247.75
Hydrophobic surface: 399.737	Hydrophilic surface: 88.917

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.