MMsINC Database Search


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MMsINC code: MMs01698221

Type: Neutral
Formula: C₁₆H₁₅ClN₄O₃

SMILES:

Clc1cc(NC(=O)CN2C(=O)C3(NC2=O)CCCC3)ccc1C#N

InChI:

InChI=1/C16H15ClN4O3/c17-12-7-11(4-3-10(12)8-18)19-13(22)9-21-14(23)16(20-15(21)24)5-1-2-6-16/h3-4,7H,1-2,5-6,9H2,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5192 kcal/mol

Physical Properties
Molecular Weight: 346.774 g/mol	logS: -4.07206	SlogP: 2.01478	Reactive groups: 0

Topological Properties
Globularity: 0.0796005	Sterimol/B1: 2.57242	Sterimol/B2: 3.28653	Sterimol/B3: 5.46186
Sterimol/B4: 5.48185	Sterimol/L: 17.1594

Surface and Volume Properties
Accessible surface: 573.3	Positive charged surface: 316.268	Negative charged surface: 257.032	Volume: 301.625
Hydrophobic surface: 370.277	Hydrophilic surface: 203.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.