MMsINC Database Search


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MMsINC code: MMs02713087

Type: Neutral
Formula: C₁₁H₈Cl₂N₄O

SMILES:

Clc1cc(NC(=O)Nc2nccnc2)ccc1Cl

InChI:

InChI=1/C11H8Cl2N4O/c12-8-2-1-7(5-9(8)13)16-11(18)17-10-6-14-3-4-15-10/h1-6H,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.583 kcal/mol

Physical Properties
Molecular Weight: 283.118 g/mol	logS: -2.51561	SlogP: 3.4274	Reactive groups: 0

Topological Properties
Globularity: 0.0209588	Sterimol/B1: 2.097	Sterimol/B2: 3.17715	Sterimol/B3: 3.8025
Sterimol/B4: 4.4874	Sterimol/L: 15.4708

Surface and Volume Properties
Accessible surface: 468.936	Positive charged surface: 263.004	Negative charged surface: 205.932	Volume: 228.875
Hydrophobic surface: 376.543	Hydrophilic surface: 92.393

Pharmacophoric Properties
Hydrogen bond donors: 2	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.