MMsINC Database Search


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MMsINC code: MMs03407578

Type: Neutral
Formula: C₁₅H₁₂ClN₅

SMILES:

Clc1cc(ccc1)-c1nc(C#N)c(nc1NCCC)C#N

InChI:

InChI=1/C15H12ClN5/c1-2-6-19-15-14(10-4-3-5-11(16)7-10)20-12(8-17)13(9-18)21-15/h3-5,7H,2,6H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0952 kcal/mol

Physical Properties
Molecular Weight: 297.749 g/mol	logS: -3.64247	SlogP: 3.36227	Reactive groups: 0

Topological Properties
Globularity: 0.063883	Sterimol/B1: 3.20815	Sterimol/B2: 3.39328	Sterimol/B3: 4.92243
Sterimol/B4: 8.46876	Sterimol/L: 13.5065

Surface and Volume Properties
Accessible surface: 538.968	Positive charged surface: 277.801	Negative charged surface: 257.372	Volume: 275.125
Hydrophobic surface: 322.974	Hydrophilic surface: 215.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.