MMsINC Database Search


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MMsINC code: MMs03309407

Type: Neutral
Formula: C₁₆H₁₅ClN₄O₄

SMILES:

Clc1cc(NC(=O)CN2C(=O)C(=O)N(CCCC)C2=O)c(cc1)C#N

InChI:

InChI=1/C16H15ClN4O4/c1-2-3-6-20-14(23)15(24)21(16(20)25)9-13(22)19-12-7-11(17)5-4-10(12)8-18/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)=34.0626 kcal/mol

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

Topological Properties
Globularity: 0.0461903	Sterimol/B1: 2.418	Sterimol/B2: 5.04823	Sterimol/B3: 5.51484
Sterimol/B4: 5.87542	Sterimol/L: 18.4052

Surface and Volume Properties
Accessible surface: 614.075	Positive charged surface: 317.767	Negative charged surface: 296.308	Volume: 315
Hydrophobic surface: 364.355	Hydrophilic surface: 249.72

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.