MMsINC Database Search


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MMsINC code: MMs03533966

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)C(=O)CCNC(Cc1[nH]cnc1)C(O)=O

InChI:

InChI=1/C15H16ClN3O3/c16-11-3-1-10(2-4-11)14(20)5-6-18-13(15(21)22)7-12-8-17-9-19-12/h1-4,8-9,13,18H,5-7H2,(H,17,19)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.207 kcal/mol

Physical Properties
Molecular Weight: 321.764 g/mol	logS: -2.65529	SlogP: 1.92137	Reactive groups: 0

Topological Properties
Globularity: 0.0791726	Sterimol/B1: 2.36645	Sterimol/B2: 4.62492	Sterimol/B3: 4.72301
Sterimol/B4: 6.44625	Sterimol/L: 16.0265

Surface and Volume Properties
Accessible surface: 563.378	Positive charged surface: 340.041	Negative charged surface: 223.337	Volume: 290.75
Hydrophobic surface: 394.619	Hydrophilic surface: 168.759

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.