MMsINC Database Search


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MMsINC code: MMs02146675

Type: Neutral
Formula: C₁₆H₁₃N₃S

SMILES:

S(Cc1ccccc1)c1nc(ccn1)-c1cccnc1

InChI:

InChI=1/C16H13N3S/c1-2-5-13(6-3-1)12-20-16-18-10-8-15(19-16)14-7-4-9-17-11-14/h1-11H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8545 kcal/mol

Physical Properties
Molecular Weight: 279.367 g/mol	logS: -4.81582	SlogP: 4.0973	Reactive groups: 0

Topological Properties
Globularity: 0.039282	Sterimol/B1: 3.61717	Sterimol/B2: 3.61841	Sterimol/B3: 3.68946
Sterimol/B4: 6.07367	Sterimol/L: 17.6267

Surface and Volume Properties
Accessible surface: 526.544	Positive charged surface: 324.499	Negative charged surface: 196.645	Volume: 271.625
Hydrophobic surface: 444.653	Hydrophilic surface: 81.891

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.