MMsINC Database Search


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MMsINC code: MMs00683156

Type: Neutral
Formula: C₂₀H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1NC(=O)Cc1ccccc1)-c1oc2cccnc2n1

InChI:

InChI=1/C20H14ClN3O2/c21-15-9-8-14(20-24-19-17(26-20)7-4-10-22-19)12-16(15)23-18(25)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4735 kcal/mol

Physical Properties
Molecular Weight: 363.804 g/mol	logS: -7.91778	SlogP: 4.72437	Reactive groups: 0

Topological Properties
Globularity: 0.0476746	Sterimol/B1: 2.80478	Sterimol/B2: 3.37754	Sterimol/B3: 4.18429
Sterimol/B4: 10.1091	Sterimol/L: 15.7837

Surface and Volume Properties
Accessible surface: 625.496	Positive charged surface: 344.977	Negative charged surface: 280.519	Volume: 325.5
Hydrophobic surface: 532.909	Hydrophilic surface: 92.587

Pharmacophoric Properties
Hydrogen bond donors: 1	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.