MMsINC Database Search


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MMsINC code: MMs01137735

Type: Neutral
Formula: C₂₁H₁₈ClN₅O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NCc2cccnc2)-c2n(ccc2)C)cc1

InChI:

InChI=1/C21H18ClN5O/c1-26-11-3-5-19(26)18-12-20(21(28)24-14-15-4-2-10-23-13-15)27(25-18)17-8-6-16(22)7-9-17/h2-13H,14H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0494 kcal/mol

Physical Properties
Molecular Weight: 391.862 g/mol	logS: -3.7831	SlogP: 4.4818	Reactive groups: 0

Topological Properties
Globularity: 0.06047	Sterimol/B1: 3.57456	Sterimol/B2: 3.64442	Sterimol/B3: 3.70953
Sterimol/B4: 12.1648	Sterimol/L: 15.3407

Surface and Volume Properties
Accessible surface: 670.754	Positive charged surface: 383.681	Negative charged surface: 287.073	Volume: 363.875
Hydrophobic surface: 576.175	Hydrophilic surface: 94.579

Pharmacophoric Properties
Hydrogen bond donors: 1	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.