MMsINC Database Search


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MMsINC code: MMs02919372

Type: Neutral
Formula: C₁₆H₁₁Cl₃N₄O

SMILES:

Clc1cc(Cl)ccc1Cn1ncc(NC(=O)c2cccnc2Cl)c1

InChI:

InChI=1/C16H11Cl3N4O/c17-11-4-3-10(14(18)6-11)8-23-9-12(7-21-23)22-16(24)13-2-1-5-20-15(13)19/h1-7,9H,8H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3102 kcal/mol

Physical Properties
Molecular Weight: 381.65 g/mol	logS: -4.70881	SlogP: 4.8053	Reactive groups: 0

Topological Properties
Globularity: 0.0640773	Sterimol/B1: 3.26983	Sterimol/B2: 4.19555	Sterimol/B3: 4.33625
Sterimol/B4: 6.25341	Sterimol/L: 18.3508

Surface and Volume Properties
Accessible surface: 584.05	Positive charged surface: 274.887	Negative charged surface: 309.163	Volume: 314.25
Hydrophobic surface: 500.968	Hydrophilic surface: 83.082

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.