MMsINC Database Search


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MMsINC code: MMs01623754

Type: Neutral
Formula: C₁₆H₁₅ClN₄O₄

SMILES:

Clc1cc(NC(=O)CN2C(=O)C(=O)N(CCCC)C2=O)ccc1C#N

InChI:

InChI=1/C16H15ClN4O4/c1-2-3-6-20-14(23)15(24)21(16(20)25)9-13(22)19-11-5-4-10(8-18)12(17)7-11/h4-5,7H,2-3,6,9H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2409 kcal/mol

Physical Properties
Molecular Weight: 362.773 g/mol	logS: -4.44166	SlogP: 1.74108	Reactive groups: 0

Topological Properties
Globularity: 0.0648751	Sterimol/B1: 2.82987	Sterimol/B2: 3.43108	Sterimol/B3: 5.55029
Sterimol/B4: 5.72626	Sterimol/L: 19.7971

Surface and Volume Properties
Accessible surface: 612.254	Positive charged surface: 323.835	Negative charged surface: 288.42	Volume: 314.125
Hydrophobic surface: 356.172	Hydrophilic surface: 256.082

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.