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MMsINC code: MMs01086482

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₆O

SMILES:

Clc1cc(cc(NC(=O)Nc2cc(cc(Cl)c2)C(N)=N)c1)C(N)=N

InChI:

InChI=1/C15H14Cl2N6O/c16-9-1-7(13(18)19)3-11(5-9)22-15(24)23-12-4-8(14(20)21)2-10(17)6-12/h1-6H,(H3,18,19)(H3,20,21)(H2,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5643 kcal/mol

Physical Properties
Molecular Weight: 365.224 g/mol	logS: -5.62639	SlogP: 3.20554	Reactive groups: 0

Topological Properties
Globularity: 0.0157121	Sterimol/B1: 2.42151	Sterimol/B2: 3.45887	Sterimol/B3: 5.23833
Sterimol/B4: 5.74151	Sterimol/L: 16.9302

Surface and Volume Properties
Accessible surface: 588.338	Positive charged surface: 276.02	Negative charged surface: 312.318	Volume: 309.875
Hydrophobic surface: 299.897	Hydrophilic surface: 288.441

Pharmacophoric Properties
Hydrogen bond donors: 6	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

MMs01086483
CHEMSTAR-ZINC04014399