MMsINC Database Search


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MMsINC code: MMs00025979

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₅

SMILES:

Clc1cc2NC(=O)C3N(CCN(C3)C(=O)CCC(OC)=O)C(=O)c2cc1

InChI:

InChI=1/C17H18ClN3O5/c1-26-15(23)5-4-14(22)20-6-7-21-13(9-20)16(24)19-12-8-10(18)2-3-11(12)17(21)25/h2-3,8,13H,4-7,9H2,1H3,(H,19,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.063 kcal/mol

Physical Properties
Molecular Weight: 379.8 g/mol	logS: -2.89767	SlogP: 0.8983	Reactive groups: 1

Topological Properties
Globularity: 0.0356825	Sterimol/B1: 2.48522	Sterimol/B2: 4.17868	Sterimol/B3: 4.18423
Sterimol/B4: 4.39802	Sterimol/L: 20.5779

Surface and Volume Properties
Accessible surface: 605.209	Positive charged surface: 379.78	Negative charged surface: 225.43	Volume: 321.875
Hydrophobic surface: 441.617	Hydrophilic surface: 163.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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.