MMsINC Database Search


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MMsINC code: MMs00190001

Type: Neutral
Formula: C₂₁H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1NC(=O)c1ccccc1)cccc2

InChI:

InChI=1/C21H16ClN3O/c22-17-12-10-15(11-13-17)14-25-19-9-5-4-8-18(19)23-21(25)24-20(26)16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6422 kcal/mol

Physical Properties
Molecular Weight: 361.832 g/mol	logS: -6.77251	SlogP: 5.2567	Reactive groups: 0

Topological Properties
Globularity: 0.0713564	Sterimol/B1: 3.55524	Sterimol/B2: 4.47928	Sterimol/B3: 5.7205
Sterimol/B4: 7.37456	Sterimol/L: 15.7776

Surface and Volume Properties
Accessible surface: 600.757	Positive charged surface: 283.045	Negative charged surface: 317.712	Volume: 337.25
Hydrophobic surface: 531.765	Hydrophilic surface: 68.992

Pharmacophoric Properties
Hydrogen bond donors: 1	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.