MMsINC Database Search


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MMsINC code: MMs01251249

Type: Tautomer
Formula: C₁₅H₁₄N₄S

SMILES:

S=C(Nc1ccccc1)NCc1nc2n(c1)C=CC=C2

InChI:

InChI=1/C15H14N4S/c20-15(18-12-6-2-1-3-7-12)16-10-13-11-19-9-5-4-8-14(19)17-13/h1-9,11H,10H2,(H2,16,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3037 kcal/mol

Physical Properties
Molecular Weight: 282.371 g/mol	logS: -3.79649	SlogP: 3.1336	Reactive groups: 0

Topological Properties
Globularity: 0.0315448	Sterimol/B1: 2.85027	Sterimol/B2: 3.56228	Sterimol/B3: 3.96268
Sterimol/B4: 4.10765	Sterimol/L: 17.7595

Surface and Volume Properties
Accessible surface: 533.698	Positive charged surface: 293.215	Negative charged surface: 240.484	Volume: 268.625
Hydrophobic surface: 405.122	Hydrophilic surface: 128.576

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs01251248
ENAMINE-ZINC02456208