MMsINC Database Search


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MMsINC code: MMs03106666

Type: Neutral
Formula: C₂₁H₁₆ClN₅O

SMILES:

Clc1ccc(cc1)C1=Nc2c(nc(nc2)Nc2ccccc2)N(C1=O)C1CC1

InChI:

InChI=1/C21H16ClN5O/c22-14-8-6-13(7-9-14)18-20(28)27(16-10-11-16)19-17(25-18)12-23-21(26-19)24-15-4-2-1-3-5-15/h1-9,12,16H,10-11H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.682 kcal/mol

Physical Properties
Molecular Weight: 389.846 g/mol	logS: -6.57621	SlogP: 4.5034	Reactive groups: 0

Topological Properties
Globularity: 0.0242233	Sterimol/B1: 2.78495	Sterimol/B2: 3.15431	Sterimol/B3: 3.94873
Sterimol/B4: 7.86408	Sterimol/L: 19.2611

Surface and Volume Properties
Accessible surface: 650.461	Positive charged surface: 367.405	Negative charged surface: 283.057	Volume: 353.5
Hydrophobic surface: 530.074	Hydrophilic surface: 120.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.