MMsINC Database Search


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MMsINC code: MMs01353017

Type: Neutral
Formula: C₁₄H₁₁ClN₄O₃

SMILES:

Clc1ncc(cc1)C(=O)Nc1cc(cc(c1)C(=O)N)C(=O)N

InChI:

InChI=1/C14H11ClN4O3/c15-11-2-1-7(6-18-11)14(22)19-10-4-8(12(16)20)3-9(5-10)13(17)21/h1-6H,(H2,16,20)(H2,17,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5042 kcal/mol

Physical Properties
Molecular Weight: 318.72 g/mol	logS: -3.64652	SlogP: 1.1851	Reactive groups: 0

Topological Properties
Globularity: 0.0148246	Sterimol/B1: 2.097	Sterimol/B2: 3.27698	Sterimol/B3: 4.28426
Sterimol/B4: 6.12148	Sterimol/L: 16.5879

Surface and Volume Properties
Accessible surface: 526.026	Positive charged surface: 263.976	Negative charged surface: 262.051	Volume: 266.875
Hydrophobic surface: 257.314	Hydrophilic surface: 268.712

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.