MMsINC Database Search


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MMsINC code: MMs03467970

Type: Neutral
Formula: C₁₅H₁₂ClN₃

SMILES:

Clc1ccc(cc1)-c1nc([nH]n1)-c1ccc(cc1)C

InChI:

InChI=1/C15H12ClN3/c1-10-2-4-11(5-3-10)14-17-15(19-18-14)12-6-8-13(16)9-7-12/h2-9H,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5839 kcal/mol

Physical Properties
Molecular Weight: 269.735 g/mol	logS: -6.56291	SlogP: 4.10052	Reactive groups: 0

Topological Properties
Globularity: 0.0029602	Sterimol/B1: 2.10312	Sterimol/B2: 2.51226	Sterimol/B3: 3.4298
Sterimol/B4: 5.0237	Sterimol/L: 17.3833

Surface and Volume Properties
Accessible surface: 505.736	Positive charged surface: 249.266	Negative charged surface: 256.47	Volume: 252.75
Hydrophobic surface: 443.27	Hydrophilic surface: 62.466

Pharmacophoric Properties
Hydrogen bond donors: 2	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.