MMsINC Database Search


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MMsINC code: MMs02827030

Type: Neutral
Formula: C₁₅H₁₈ClN₃O

SMILES:

Clc1cc2nccc(NCC(=O)NC(C)(C)C)c2cc1

InChI:

InChI=1/C15H18ClN3O/c1-15(2,3)19-14(20)9-18-12-6-7-17-13-8-10(16)4-5-11(12)13/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4893 kcal/mol

Physical Properties
Molecular Weight: 291.782 g/mol	logS: -3.65837	SlogP: 3.2148	Reactive groups: 0

Topological Properties
Globularity: 0.0367194	Sterimol/B1: 2.37687	Sterimol/B2: 3.69005	Sterimol/B3: 4.87234
Sterimol/B4: 6.28751	Sterimol/L: 16.7209

Surface and Volume Properties
Accessible surface: 535.122	Positive charged surface: 312.675	Negative charged surface: 216.912	Volume: 281.625
Hydrophobic surface: 419.167	Hydrophilic surface: 115.955

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.