MMsINC Database Search


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MMsINC code: MMs00490586

Type: Neutral
Formula: C₁₁H₉N₃S

SMILES:

s1cccc1-c1nc2n(c1)C=CC=C2N

InChI:

InChI=1/C11H9N3S/c12-8-3-1-5-14-7-9(13-11(8)14)10-4-2-6-15-10/h1-7H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3792 kcal/mol

Physical Properties
Molecular Weight: 215.28 g/mol	logS: -2.39036	SlogP: 2.3955	Reactive groups: 0

Topological Properties
Globularity: 2.36976e-07	Sterimol/B1: 2.17771	Sterimol/B2: 2.19229	Sterimol/B3: 3.18761
Sterimol/B4: 5.47708	Sterimol/L: 13.4108

Surface and Volume Properties
Accessible surface: 414.054	Positive charged surface: 216.839	Negative charged surface: 197.215	Volume: 199.125
Hydrophobic surface: 320.777	Hydrophilic surface: 93.277

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

MMs00490587
CHEMBLOCK-ZINC00054220