MMsINC Database Search


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MMsINC code: MMs02261569

Type: Ionized
Formula: C₁₄H₉ClN₅O₃-

SMILES:

Clc1ncnc2n(cnc12)CC(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H10ClN5O3/c15-12-11-13(17-6-16-12)20(7-18-11)5-10(21)19-9-3-1-8(2-4-9)14(22)23/h1-4,6-7H,5H2,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4764 kcal/mol

Physical Properties
Molecular Weight: 330.711 g/mol	logS: -4.63778	SlogP: 0.7483	Reactive groups: 0

Topological Properties
Globularity: 0.0651571	Sterimol/B1: 3.51552	Sterimol/B2: 3.83722	Sterimol/B3: 4.11074
Sterimol/B4: 5.71998	Sterimol/L: 16.3812

Surface and Volume Properties
Accessible surface: 535.542	Positive charged surface: 264.189	Negative charged surface: 271.354	Volume: 274
Hydrophobic surface: 320.564	Hydrophilic surface: 214.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs02261568
NCID-ZINC01610725