MMsINC Database Search


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MMsINC code: MMs01321363

Type: Neutral
Formula: C₂₁H₁₄ClN₃O₂

SMILES:

Clc1ncccc1NC(=O)C(=O)c1n2c(cc1-c1ccccc1)C=CC=C2

InChI:

InChI=1/C21H14ClN3O2/c22-20-17(10-6-11-23-20)24-21(27)19(26)18-16(14-7-2-1-3-8-14)13-15-9-4-5-12-25(15)18/h1-13H,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.133 kcal/mol

Physical Properties
Molecular Weight: 375.815 g/mol	logS: -5.44387	SlogP: 4.5224	Reactive groups: 0

Topological Properties
Globularity: 0.162817	Sterimol/B1: 2.52349	Sterimol/B2: 4.3666	Sterimol/B3: 4.37628
Sterimol/B4: 11.1342	Sterimol/L: 14.8261

Surface and Volume Properties
Accessible surface: 620.075	Positive charged surface: 294.646	Negative charged surface: 325.429	Volume: 340.25
Hydrophobic surface: 546.282	Hydrophilic surface: 73.793

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.