MMsINC Database Search


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MMsINC code: MMs02890776

Type: Neutral
Formula: C₁₅H₁₂ClN₃

SMILES:

Clc1cc(-n2ncc(-c3ccccc3)c2N)ccc1

InChI:

InChI=1/C15H12ClN3/c16-12-7-4-8-13(9-12)19-15(17)14(10-18-19)11-5-2-1-3-6-11/h1-10H,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3016 kcal/mol

Physical Properties
Molecular Weight: 269.735 g/mol	logS: -4.7316	SlogP: 3.7749	Reactive groups: 0

Topological Properties
Globularity: 0.0575386	Sterimol/B1: 3.14996	Sterimol/B2: 3.6621	Sterimol/B3: 4.12883
Sterimol/B4: 5.01266	Sterimol/L: 15.2702

Surface and Volume Properties
Accessible surface: 490.538	Positive charged surface: 237.581	Negative charged surface: 252.957	Volume: 253.25
Hydrophobic surface: 441.479	Hydrophilic surface: 49.059

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