MMsINC Database Search


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MMsINC code: MMs01452852

Type: Neutral
Formula: C₁₆H₁₅ClN₄O₄

SMILES:

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

InChI:

InChI=1/C16H15ClN4O4/c1-9(2)7-20-14(23)15(24)21(16(20)25)8-13(22)19-11-4-3-10(6-18)12(17)5-11/h3-5,9H,7-8H2,1-2H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4811 kcal/mol

Physical Properties
Molecular Weight: 362.773 g/mol	logS: -4.12821	SlogP: 1.59698	Reactive groups: 0

Topological Properties
Globularity: 0.0723924	Sterimol/B1: 2.58854	Sterimol/B2: 3.19947	Sterimol/B3: 5.33987
Sterimol/B4: 6.45198	Sterimol/L: 18.6914

Surface and Volume Properties
Accessible surface: 596.378	Positive charged surface: 305.243	Negative charged surface: 291.134	Volume: 313.5
Hydrophobic surface: 335.732	Hydrophilic surface: 260.646

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.