MMsINC Database Search


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MMsINC code: MMs03321510

Type: Neutral
Formula: C₁₆H₁₁Cl₃N₄O

SMILES:

Clc1cc(Cl)cc(Cl)c1NC=1N=C(N(c2ccccc2)C(=O)N=1)C

InChI:

InChI=1/C16H11Cl3N4O/c1-9-20-15(21-14-12(18)7-10(17)8-13(14)19)22-16(24)23(9)11-5-3-2-4-6-11/h2-8H,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0588 kcal/mol

Physical Properties
Molecular Weight: 381.65 g/mol	logS: -6.52525	SlogP: 5.4733	Reactive groups: 0

Topological Properties
Globularity: 0.0842616	Sterimol/B1: 2.48115	Sterimol/B2: 3.60121	Sterimol/B3: 4.58472
Sterimol/B4: 6.65885	Sterimol/L: 16.7914

Surface and Volume Properties
Accessible surface: 576.027	Positive charged surface: 235.042	Negative charged surface: 340.985	Volume: 312.125
Hydrophobic surface: 496.34	Hydrophilic surface: 79.687

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.