MMsINC Database Search


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MMsINC code: MMs00429155

Type: Neutral
Formula: C₁₅H₁₁N₃OS

SMILES:

s1c2cc(ccc2nc1N)-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C15H11N3OS/c1-8-2-4-10-12(6-8)19-14(17-10)9-3-5-11-13(7-9)20-15(16)18-11/h2-7H,1H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9998 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -6.1822	SlogP: 3.99512	Reactive groups: 0

Topological Properties
Globularity: 0.00254396	Sterimol/B1: 2.18968	Sterimol/B2: 2.51235	Sterimol/B3: 3.67803
Sterimol/B4: 4.96924	Sterimol/L: 17.5732

Surface and Volume Properties
Accessible surface: 509.865	Positive charged surface: 285.773	Negative charged surface: 224.092	Volume: 253.875
Hydrophobic surface: 365.76	Hydrophilic surface: 144.105

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.