MMsINC Database Search


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MMsINC code: MMs02129748

Type: Neutral
Formula: C₁₆H₁₂ClN₅

SMILES:

Clc1ccc(-n2nnnc2-c2c3cc(ccc3[nH]c2)C)cc1

InChI:

InChI=1/C16H12ClN5/c1-10-2-7-15-13(8-10)14(9-18-15)16-19-20-21-22(16)12-5-3-11(17)4-6-12/h2-9,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1419 kcal/mol

Physical Properties
Molecular Weight: 309.76 g/mol	logS: -5.2371	SlogP: 3.77242	Reactive groups: 0

Topological Properties
Globularity: 0.0938255	Sterimol/B1: 2.49209	Sterimol/B2: 4.59044	Sterimol/B3: 4.65496
Sterimol/B4: 5.39102	Sterimol/L: 14.5802

Surface and Volume Properties
Accessible surface: 518.672	Positive charged surface: 218.975	Negative charged surface: 263.068	Volume: 278
Hydrophobic surface: 439.434	Hydrophilic surface: 79.238

Pharmacophoric Properties
Hydrogen bond donors: 1	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.