MMsINC Database Search


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MMsINC code: MMs02701236

Type: Neutral
Formula: C₁₈H₁₅ClN₄O

SMILES:

Clc1ccc(cc1)CNc1ncnc2c1[nH]c1c2cc(OC)cc1

InChI:

InChI=1/C18H15ClN4O/c1-24-13-6-7-15-14(8-13)16-17(23-15)18(22-10-21-16)20-9-11-2-4-12(19)5-3-11/h2-8,10,23H,9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7093 kcal/mol

Physical Properties
Molecular Weight: 338.798 g/mol	logS: -5.05341	SlogP: 4.6516	Reactive groups: 0

Topological Properties
Globularity: 0.0340988	Sterimol/B1: 3.61762	Sterimol/B2: 3.61944	Sterimol/B3: 3.90491
Sterimol/B4: 7.07948	Sterimol/L: 19.343

Surface and Volume Properties
Accessible surface: 594.596	Positive charged surface: 358.703	Negative charged surface: 229.383	Volume: 311.75
Hydrophobic surface: 480.844	Hydrophilic surface: 113.752

Pharmacophoric Properties
Hydrogen bond donors: 2	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.