MMsINC Database Search


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MMsINC code: MMs02104572

Type: Neutral
Formula: C₁₀H₉ClN₄S

SMILES:

Clc1nc(nc(Sc2ccc(N)cc2)c1)N

InChI:

InChI=1/C10H9ClN4S/c11-8-5-9(15-10(13)14-8)16-7-3-1-6(12)2-4-7/h1-5H,12H2,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.81056 kcal/mol

Physical Properties
Molecular Weight: 252.729 g/mol	logS: -4.53331	SlogP: 2.4456	Reactive groups: 0

Topological Properties
Globularity: 0.115408	Sterimol/B1: 2.44562	Sterimol/B2: 4.13261	Sterimol/B3: 4.91475
Sterimol/B4: 4.99455	Sterimol/L: 14.1818

Surface and Volume Properties
Accessible surface: 442.309	Positive charged surface: 231.133	Negative charged surface: 211.176	Volume: 215.875
Hydrophobic surface: 243.397	Hydrophilic surface: 198.912

Pharmacophoric Properties
Hydrogen bond donors: 2	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.