MMsINC Database Search


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MMsINC code: MMs00305977

Type: Neutral
Formula: C₁₇H₁₄N₄OS

SMILES:

s1cc(nc1Nc1cc(O)ccc1)-c1n2c(nc1C)C=CC=C2

InChI:

InChI=1/C17H14N4OS/c1-11-16(21-8-3-2-7-15(21)18-11)14-10-23-17(20-14)19-12-5-4-6-13(22)9-12/h2-10,22H,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9361 kcal/mol

Physical Properties
Molecular Weight: 322.392 g/mol	logS: -4.02283	SlogP: 4.26172	Reactive groups: 0

Topological Properties
Globularity: 0.0104525	Sterimol/B1: 2.32182	Sterimol/B2: 2.63782	Sterimol/B3: 2.90846
Sterimol/B4: 7.73981	Sterimol/L: 17.4547

Surface and Volume Properties
Accessible surface: 549.216	Positive charged surface: 296.112	Negative charged surface: 253.104	Volume: 294.25
Hydrophobic surface: 439.19	Hydrophilic surface: 110.026

Pharmacophoric Properties
Hydrogen bond donors: 2	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.