MMsINC Database Search


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MMsINC code: MMs00961955

Type: Neutral
Formula: C₂₀H₁₆ClN₃O

SMILES:

Clc1ccc(NC2N(C(=O)c3c2cccc3)c2nccc(c2)C)cc1

InChI:

InChI=1/C20H16ClN3O/c1-13-10-11-22-18(12-13)24-19(23-15-8-6-14(21)7-9-15)16-4-2-3-5-17(16)20(24)25/h2-12,19,23H,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8272 kcal/mol

Physical Properties
Molecular Weight: 349.821 g/mol	logS: -5.10414	SlogP: 4.91002	Reactive groups: 0

Topological Properties
Globularity: 0.0904784	Sterimol/B1: 2.84261	Sterimol/B2: 4.58348	Sterimol/B3: 5.84657
Sterimol/B4: 7.92371	Sterimol/L: 13.7547

Surface and Volume Properties
Accessible surface: 580.233	Positive charged surface: 306.48	Negative charged surface: 273.753	Volume: 326.375
Hydrophobic surface: 517.711	Hydrophilic surface: 62.522

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.