MMsINC Database Search


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MMsINC code: MMs02865297

Type: Neutral
Formula: C₁₂H₁₀ClN₅

SMILES:

Clc1cc(Nc2ncnc3n(cnc23)C)ccc1

InChI:

InChI=1/C12H10ClN5/c1-18-7-16-10-11(14-6-15-12(10)18)17-9-4-2-3-8(13)5-9/h2-7H,1H3,(H,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5879 kcal/mol

Physical Properties
Molecular Weight: 259.7 g/mol	logS: -4.03182	SlogP: 3.1195	Reactive groups: 0

Topological Properties
Globularity: 0.0239474	Sterimol/B1: 2.77812	Sterimol/B2: 2.9477	Sterimol/B3: 4.1582
Sterimol/B4: 4.22625	Sterimol/L: 15.0685

Surface and Volume Properties
Accessible surface: 464.992	Positive charged surface: 304.028	Negative charged surface: 160.964	Volume: 229
Hydrophobic surface: 370.395	Hydrophilic surface: 94.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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.