MMsINC Database Search


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MMsINC code: MMs01645474

Type: Neutral
Formula: C₁₇H₁₄Cl₂N₄O

SMILES:

Clc1cc(NC(=O)Nc2n(ncc2)Cc2ccccc2)ccc1Cl

InChI:

InChI=1/C17H14Cl2N4O/c18-14-7-6-13(10-15(14)19)21-17(24)22-16-8-9-20-23(16)11-12-4-2-1-3-5-12/h1-10H,11H2,(H2,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0526 kcal/mol

Physical Properties
Molecular Weight: 361.232 g/mol	logS: -5.12984	SlogP: 5.1486	Reactive groups: 0

Topological Properties
Globularity: 0.0456129	Sterimol/B1: 2.097	Sterimol/B2: 2.63432	Sterimol/B3: 4.54514
Sterimol/B4: 7.95681	Sterimol/L: 17.7686

Surface and Volume Properties
Accessible surface: 598.03	Positive charged surface: 291.779	Negative charged surface: 306.251	Volume: 316.75
Hydrophobic surface: 529.617	Hydrophilic surface: 68.413

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.