MMsINC Database Search


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MMsINC code: MMs01363472

Type: Neutral
Formula: C₁₆H₁₃N₃S

SMILES:

S=C(Nc1c2c(ccc1)cncc2)Nc1ccccc1

InChI:

InChI=1/C16H13N3S/c20-16(18-13-6-2-1-3-7-13)19-15-8-4-5-12-11-17-10-9-14(12)15/h1-11H,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.325 kcal/mol

Physical Properties
Molecular Weight: 279.367 g/mol	logS: -5.08843	SlogP: 4.0437	Reactive groups: 0

Topological Properties
Globularity: 0.0705255	Sterimol/B1: 3.33377	Sterimol/B2: 4.34828	Sterimol/B3: 4.63708
Sterimol/B4: 5.11178	Sterimol/L: 15.4775

Surface and Volume Properties
Accessible surface: 497.939	Positive charged surface: 294.702	Negative charged surface: 192.568	Volume: 266.875
Hydrophobic surface: 405.967	Hydrophilic surface: 91.972

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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Ions/Tautomers related molecules: no related molecules available.