MMsINC Database Search


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MMsINC code: MMs02021006

Type: Neutral
Formula: C₁₆H₁₃N₃OS

SMILES:

s1cc(nc1NC(=O)Cc1ccccc1)-c1cccnc1

InChI:

InChI=1/C16H13N3OS/c20-15(9-12-5-2-1-3-6-12)19-16-18-14(11-21-16)13-7-4-8-17-10-13/h1-8,10-11H,9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1402 kcal/mol

Physical Properties
Molecular Weight: 295.366 g/mol	logS: -4.02475	SlogP: 3.38627	Reactive groups: 0

Topological Properties
Globularity: 0.0343069	Sterimol/B1: 3.41249	Sterimol/B2: 3.61707	Sterimol/B3: 3.62007
Sterimol/B4: 4.48199	Sterimol/L: 18.4143

Surface and Volume Properties
Accessible surface: 536.774	Positive charged surface: 321.079	Negative charged surface: 215.696	Volume: 277.125
Hydrophobic surface: 460.241	Hydrophilic surface: 76.533

Pharmacophoric Properties
Hydrogen bond donors: 1	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.