MMsINC Database Search


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MMsINC code: MMs00562103

Type: Neutral
Formula: C₁₄H₁₄ClN₃O₄

SMILES:

Clc1cc(N2C(=O)C(NC(=O)CNC(=O)C)CC2=O)ccc1

InChI:

InChI=1/C14H14ClN3O4/c1-8(19)16-7-12(20)17-11-6-13(21)18(14(11)22)10-4-2-3-9(15)5-10/h2-5,11H,6-7H2,1H3,(H,16,19)(H,17,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7619 kcal/mol

Physical Properties
Molecular Weight: 323.736 g/mol	logS: -2.98584	SlogP: 0.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0776152	Sterimol/B1: 2.49611	Sterimol/B2: 3.46182	Sterimol/B3: 5.14043
Sterimol/B4: 6.36582	Sterimol/L: 16.7866

Surface and Volume Properties
Accessible surface: 558.006	Positive charged surface: 292.183	Negative charged surface: 265.823	Volume: 278.125
Hydrophobic surface: 383.706	Hydrophilic surface: 174.3

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.