MMsINC Database Search


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MMsINC code: MMs00591724

Type: Neutral
Formula: C₁₅H₁₁ClN₂

SMILES:

Clc1nc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5373 kcal/mol

Physical Properties
Molecular Weight: 254.72 g/mol	logS: -6.33955	SlogP: 4.25862	Reactive groups: 0

Topological Properties
Globularity: 0.00387073	Sterimol/B1: 2.10331	Sterimol/B2: 2.51224	Sterimol/B3: 3.82227
Sterimol/B4: 5.85111	Sterimol/L: 15.0957

Surface and Volume Properties
Accessible surface: 473.077	Positive charged surface: 221.976	Negative charged surface: 240.48	Volume: 240.625
Hydrophobic surface: 437.597	Hydrophilic surface: 35.48

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.