MMsINC Database Search


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MMsINC code: MMs00266979

Type: Neutral
Formula: C₁₅H₁₁ClN₂

SMILES:

Clc1nc(c2cc(ccc2n1)C)-c1ccccc1

InChI:

InChI=1/C15H11ClN2/c1-10-7-8-13-12(9-10)14(18-15(16)17-13)11-5-3-2-4-6-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.898 kcal/mol

Physical Properties
Molecular Weight: 254.72 g/mol	logS: -6.33955	SlogP: 4.25862	Reactive groups: 1

Topological Properties
Globularity: 0.0562757	Sterimol/B1: 1.969	Sterimol/B2: 2.46724	Sterimol/B3: 3.26668
Sterimol/B4: 9.78539	Sterimol/L: 12.1911

Surface and Volume Properties
Accessible surface: 468.679	Positive charged surface: 216.383	Negative charged surface: 245.338	Volume: 238.5
Hydrophobic surface: 423.997	Hydrophilic surface: 44.682

Pharmacophoric Properties
Hydrogen bond donors: 0	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.