MMsINC Database Search


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MMsINC code: MMs02919183

Type: Neutral
Formula: C₁₈H₁₇ClN₄O

SMILES:

Clc1ccc(cc1)Cn1nc(NC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H17ClN4O/c1-13-2-8-16(9-3-13)20-18(24)21-17-10-11-23(22-17)12-14-4-6-15(19)7-5-14/h2-11H,12H2,1H3,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0466 kcal/mol

Physical Properties
Molecular Weight: 340.814 g/mol	logS: -4.86947	SlogP: 4.80362	Reactive groups: 0

Topological Properties
Globularity: 0.0392708	Sterimol/B1: 3.5226	Sterimol/B2: 4.15626	Sterimol/B3: 4.37755
Sterimol/B4: 5.35842	Sterimol/L: 19.2866

Surface and Volume Properties
Accessible surface: 614.313	Positive charged surface: 337.937	Negative charged surface: 276.376	Volume: 319.5
Hydrophobic surface: 503.585	Hydrophilic surface: 110.728

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.