MMsINC Database Search


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MMsINC code: MMs00035683

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₄

SMILES:

Clc1cc2NC(=O)C3N(CCN(C3)C(=O)CO)C(=O)c2cc1

InChI:

InChI=1/C14H14ClN3O4/c15-8-1-2-9-10(5-8)16-13(21)11-6-17(12(20)7-19)3-4-18(11)14(9)22/h1-2,5,11,19H,3-4,6-7H2,(H,16,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.462 kcal/mol

Physical Properties
Molecular Weight: 323.736 g/mol	logS: -2.52312	SlogP: -0.0626	Reactive groups: 0

Topological Properties
Globularity: 0.0903314	Sterimol/B1: 2.71172	Sterimol/B2: 2.86771	Sterimol/B3: 4.37524
Sterimol/B4: 5.70925	Sterimol/L: 16.3451

Surface and Volume Properties
Accessible surface: 503.521	Positive charged surface: 290.847	Negative charged surface: 212.674	Volume: 269.125
Hydrophobic surface: 326.413	Hydrophilic surface: 177.108

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.