MMsINC Database Search


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MMsINC code: MMs02549994

Type: Neutral
Formula: C₁₄H₁₁N₃S

SMILES:

s1cc(nc1-c1cc(N)ccc1)-c1cccnc1

InChI:

InChI=1/C14H11N3S/c15-12-5-1-3-10(7-12)14-17-13(9-18-14)11-4-2-6-16-8-11/h1-9H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.674 kcal/mol

Physical Properties
Molecular Weight: 253.329 g/mol	logS: -3.79809	SlogP: 3.4543	Reactive groups: 0

Topological Properties
Globularity: 4.27809e-07	Sterimol/B1: 2.17871	Sterimol/B2: 2.19129	Sterimol/B3: 2.56347
Sterimol/B4: 6.62743	Sterimol/L: 15.718

Surface and Volume Properties
Accessible surface: 465.569	Positive charged surface: 270.73	Negative charged surface: 194.838	Volume: 240.375
Hydrophobic surface: 377.295	Hydrophilic surface: 88.274

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.