MMsINC Database Search


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MMsINC code: MMs00170550

Type: Neutral
Formula: C₁₆H₁₈ClN₅O₃

SMILES:

Clc1ccc(NCC(O)Cn2c3c(nc2)N(C)C(=O)N(C)C3=O)cc1

InChI:

InChI=1/C16H18ClN5O3/c1-20-14-13(15(24)21(2)16(20)25)22(9-19-14)8-12(23)7-18-11-5-3-10(17)4-6-11/h3-6,9,12,18,23H,7-8H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9519 kcal/mol

Physical Properties
Molecular Weight: 363.805 g/mol	logS: -2.81088	SlogP: 1.9177	Reactive groups: 0

Topological Properties
Globularity: 0.0583749	Sterimol/B1: 3.20406	Sterimol/B2: 3.70379	Sterimol/B3: 4.33724
Sterimol/B4: 6.25015	Sterimol/L: 19.2044

Surface and Volume Properties
Accessible surface: 599.95	Positive charged surface: 398.525	Negative charged surface: 201.425	Volume: 320.625
Hydrophobic surface: 475.644	Hydrophilic surface: 124.306

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