MMsINC Database Search


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MMsINC code: MMs00697733

Type: Neutral
Formula: C₁₆H₁₃N₃O₂S

SMILES:

s1cc(nc1NC(=O)c1cccnc1)-c1cc(OC)ccc1

InChI:

InChI=1/C16H13N3O2S/c1-21-13-6-2-4-11(8-13)14-10-22-16(18-14)19-15(20)12-5-3-7-17-9-12/h2-10H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7184 kcal/mol

Physical Properties
Molecular Weight: 311.365 g/mol	logS: -4.01366	SlogP: 3.466	Reactive groups: 0

Topological Properties
Globularity: 0.00221444	Sterimol/B1: 2.34032	Sterimol/B2: 2.40623	Sterimol/B3: 2.56664
Sterimol/B4: 7.38355	Sterimol/L: 17.4619

Surface and Volume Properties
Accessible surface: 547.13	Positive charged surface: 343.488	Negative charged surface: 203.642	Volume: 283.25
Hydrophobic surface: 460.055	Hydrophilic surface: 87.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.