MMsINC Database Search


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MMsINC code: MMs01279844

Type: Tautomer
Formula: C₁₅H₁₂N₄S

SMILES:

Sc1nc(cn1\N=C\c1ccncc1)-c1ccccc1

InChI:

InChI=1/C15H12N4S/c20-15-18-14(13-4-2-1-3-5-13)11-19(15)17-10-12-6-8-16-9-7-12/h1-11H,(H,18,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5315 kcal/mol

Physical Properties
Molecular Weight: 280.355 g/mol	logS: -4.64701	SlogP: 3.116	Reactive groups: 0

Topological Properties
Globularity: 0.0203311	Sterimol/B1: 2.76601	Sterimol/B2: 2.9582	Sterimol/B3: 3.31362
Sterimol/B4: 7.15491	Sterimol/L: 16.4015

Surface and Volume Properties
Accessible surface: 529.354	Positive charged surface: 305.224	Negative charged surface: 224.13	Volume: 267.5
Hydrophobic surface: 406.219	Hydrophilic surface: 123.135

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01279843
ENAMINE-ZINC02657306