MMsINC Database Search


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MMsINC code: MMs00076930

Type: Neutral
Formula: C₁₆H₁₂ClN₅

SMILES:

Clc1ccc(cc1)C1n2nnnc2NC(=C1)c1ccccc1

InChI:

InChI=1/C16H12ClN5/c17-13-8-6-12(7-9-13)15-10-14(11-4-2-1-3-5-11)18-16-19-20-21-22(15)16/h1-10,15H,(H,18,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0047 kcal/mol

Physical Properties
Molecular Weight: 309.76 g/mol	logS: -4.61797	SlogP: 3.478	Reactive groups: 0

Topological Properties
Globularity: 0.135781	Sterimol/B1: 3.31052	Sterimol/B2: 3.84307	Sterimol/B3: 4.15283
Sterimol/B4: 7.15812	Sterimol/L: 14.5827

Surface and Volume Properties
Accessible surface: 524.025	Positive charged surface: 210.793	Negative charged surface: 279.908	Volume: 276.25
Hydrophobic surface: 440.055	Hydrophilic surface: 83.97

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.