MMsINC Database Search


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MMsINC code: MMs01190725

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1cc2nc(nc(Nc3ccccc3)c2cc1)CC

InChI:

InChI=1/C16H14ClN3/c1-2-15-19-14-10-11(17)8-9-13(14)16(20-15)18-12-6-4-3-5-7-12/h3-10H,2H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8602 kcal/mol

Physical Properties
Molecular Weight: 283.762 g/mol	logS: -4.99435	SlogP: 4.58917	Reactive groups: 0

Topological Properties
Globularity: 0.064615	Sterimol/B1: 2.07062	Sterimol/B2: 2.52084	Sterimol/B3: 4.14449
Sterimol/B4: 8.68348	Sterimol/L: 15.3559

Surface and Volume Properties
Accessible surface: 512.745	Positive charged surface: 268.589	Negative charged surface: 238.965	Volume: 270
Hydrophobic surface: 449.72	Hydrophilic surface: 63.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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.