MMsINC Database Search


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MMsINC code: MMs00176474

Type: Neutral
Formula: C₁₅H₁₃N₃S

SMILES:

s1cc(nc1Nc1ccccc1C)-c1cccnc1

InChI:

InChI=1/C15H13N3S/c1-11-5-2-3-7-13(11)17-15-18-14(10-19-15)12-6-4-8-16-9-12/h2-10H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3648 kcal/mol

Physical Properties
Molecular Weight: 267.356 g/mol	logS: -3.77408	SlogP: 4.25712	Reactive groups: 0

Topological Properties
Globularity: 0.0182116	Sterimol/B1: 2.09768	Sterimol/B2: 2.27223	Sterimol/B3: 3.16562
Sterimol/B4: 6.65347	Sterimol/L: 16.1939

Surface and Volume Properties
Accessible surface: 495.512	Positive charged surface: 293.252	Negative charged surface: 202.26	Volume: 257.125
Hydrophobic surface: 447.796	Hydrophilic surface: 47.716

Pharmacophoric Properties
Hydrogen bond donors: 1	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.