MMsINC Database Search


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MMsINC code: MMs02852084

Type: Neutral
Formula: C₁₇H₁₄ClN₃

SMILES:

Clc1nc(nc(n1)-c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C17H14ClN3/c1-11-3-7-13(8-4-11)15-19-16(21-17(18)20-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6247 kcal/mol

Physical Properties
Molecular Weight: 295.773 g/mol	logS: -8.10539	SlogP: 4.47584	Reactive groups: 0

Topological Properties
Globularity: 0.00505839	Sterimol/B1: 2.51084	Sterimol/B2: 2.51231	Sterimol/B3: 2.51403
Sterimol/B4: 8.63986	Sterimol/L: 16.7725

Surface and Volume Properties
Accessible surface: 546.681	Positive charged surface: 259.334	Negative charged surface: 276.726	Volume: 285.5
Hydrophobic surface: 502.293	Hydrophilic surface: 44.388

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

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Ions/Tautomers related molecules: no related molecules available.