MMsINC Database Search


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MMsINC code: MMs03015929

Type: Neutral
Formula: C₁₇H₁₉ClN₄O₂

SMILES:

Clc1ccccc1C(NC(=O)N)CC(=O)NCCc1ncccc1

InChI:

InChI=1/C17H19ClN4O2/c18-14-7-2-1-6-13(14)15(22-17(19)24)11-16(23)21-10-8-12-5-3-4-9-20-12/h1-7,9,15H,8,10-11H2,(H,21,23)(H3,19,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7985 kcal/mol

Physical Properties
Molecular Weight: 346.818 g/mol	logS: -2.99115	SlogP: 2.28887	Reactive groups: 0

Topological Properties
Globularity: 0.0508412	Sterimol/B1: 2.15295	Sterimol/B2: 2.46513	Sterimol/B3: 5.64468
Sterimol/B4: 6.96629	Sterimol/L: 18.5429

Surface and Volume Properties
Accessible surface: 608.652	Positive charged surface: 378.016	Negative charged surface: 230.636	Volume: 318.5
Hydrophobic surface: 460.789	Hydrophilic surface: 147.863

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.