MMsINC Database Search


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MMsINC code: MMs00920964

Type: Tautomer
Formula: C₁₈H₁₅N₃S

SMILES:

s1cccc1-c1nc2n(C=CC=C2)c1Nc1ccccc1C

InChI:

InChI=1/C18H15N3S/c1-13-7-2-3-8-14(13)19-18-17(15-9-6-12-22-15)20-16-10-4-5-11-21(16)18/h2-12,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2472 kcal/mol

Physical Properties
Molecular Weight: 305.405 g/mol	logS: -4.7255	SlogP: 5.16112	Reactive groups: 0

Topological Properties
Globularity: 0.187062	Sterimol/B1: 2.26464	Sterimol/B2: 3.85252	Sterimol/B3: 6.19058
Sterimol/B4: 8.24037	Sterimol/L: 12.7937

Surface and Volume Properties
Accessible surface: 533.877	Positive charged surface: 285.566	Negative charged surface: 248.311	Volume: 295.375
Hydrophobic surface: 506.486	Hydrophilic surface: 27.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs00920963
CHEMDIV-ZINC03911580