MMsINC Database Search


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MMsINC code: MMs03511793

Type: Neutral
Formula: C₂₁H₁₄ClN₃O₃

SMILES:

Clc1ccc(N2C(=O)c3c(ccc(c3)C(=O)NCc3cccnc3)C2=O)cc1

InChI:

InChI=1/C21H14ClN3O3/c22-15-4-6-16(7-5-15)25-20(27)17-8-3-14(10-18(17)21(25)28)19(26)24-12-13-2-1-9-23-11-13/h1-11H,12H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8647 kcal/mol

Physical Properties
Molecular Weight: 391.814 g/mol	logS: -5.14877	SlogP: 3.732	Reactive groups: 0

Topological Properties
Globularity: 0.0173117	Sterimol/B1: 2.54198	Sterimol/B2: 3.15633	Sterimol/B3: 4.6933
Sterimol/B4: 5.26488	Sterimol/L: 21.7691

Surface and Volume Properties
Accessible surface: 635.464	Positive charged surface: 329.192	Negative charged surface: 306.272	Volume: 342.875
Hydrophobic surface: 503.321	Hydrophilic surface: 132.143

Pharmacophoric Properties
Hydrogen bond donors: 1	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.