MMsINC Database Search


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MMsINC code: MMs03315470

Type: Neutral
Formula: C₂₂H₁₇ClN₄

SMILES:

Clc1ccc(cc1)-c1nn(cc1\C=N\Cc1cccnc1)-c1ccccc1

InChI:

InChI=1/C22H17ClN4/c23-20-10-8-18(9-11-20)22-19(15-25-14-17-5-4-12-24-13-17)16-27(26-22)21-6-2-1-3-7-21/h1-13,15-16H,14H2/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5489 kcal/mol

Physical Properties
Molecular Weight: 372.859 g/mol	logS: -5.2789	SlogP: 5.4732	Reactive groups: 0

Topological Properties
Globularity: 0.0528304	Sterimol/B1: 3.40125	Sterimol/B2: 4.41975	Sterimol/B3: 4.44439
Sterimol/B4: 6.99523	Sterimol/L: 17.3686

Surface and Volume Properties
Accessible surface: 621.369	Positive charged surface: 340.328	Negative charged surface: 281.041	Volume: 359.125
Hydrophobic surface: 551.812	Hydrophilic surface: 69.557

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.