MMsINC Database Search


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MMsINC code: MMs00535609

Type: Neutral
Formula: C₁₆H₁₄ClN₃O₂

SMILES:

Clc1cc(ccc1)\C=N\NC(=O)C(=O)Nc1ccccc1C

InChI:

InChI=1/C16H14ClN3O2/c1-11-5-2-3-8-14(11)19-15(21)16(22)20-18-10-12-6-4-7-13(17)9-12/h2-10H,1H3,(H,19,21)(H,20,22)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6281 kcal/mol

Physical Properties
Molecular Weight: 315.76 g/mol	logS: -4.66144	SlogP: 2.73722	Reactive groups: 0

Topological Properties
Globularity: 0.00748499	Sterimol/B1: 2.16992	Sterimol/B2: 2.89769	Sterimol/B3: 3.2632
Sterimol/B4: 6.66948	Sterimol/L: 18.6094

Surface and Volume Properties
Accessible surface: 575.366	Positive charged surface: 292.844	Negative charged surface: 282.522	Volume: 287.5
Hydrophobic surface: 456.258	Hydrophilic surface: 119.108

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.