MMsINC Database Search


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MMsINC code: MMs00279541

Type: Neutral
Formula: C₁₄H₁₂ClN₃O₂

SMILES:

Clc1ccccc1NC(=O)C(=O)NCc1cccnc1

InChI:

InChI=1/C14H12ClN3O2/c15-11-5-1-2-6-12(11)18-14(20)13(19)17-9-10-4-3-7-16-8-10/h1-8H,9H2,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2669 kcal/mol

Physical Properties
Molecular Weight: 289.722 g/mol	logS: -3.00359	SlogP: 2.2563	Reactive groups: 0

Topological Properties
Globularity: 0.0415928	Sterimol/B1: 2.54947	Sterimol/B2: 3.55637	Sterimol/B3: 3.80915
Sterimol/B4: 6.48564	Sterimol/L: 16.4493

Surface and Volume Properties
Accessible surface: 518.277	Positive charged surface: 292.579	Negative charged surface: 225.698	Volume: 259.625
Hydrophobic surface: 408.477	Hydrophilic surface: 109.8

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.