MMsINC Database Search


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MMsINC code: MMs02095528

Type: Neutral
Formula: C₂₁H₁₄ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)Nc1ccc(Oc2nc3c(nc2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.048 kcal/mol

Physical Properties
Molecular Weight: 375.815 g/mol	logS: -5.48233	SlogP: 5.3278	Reactive groups: 0

Topological Properties
Globularity: 0.0562821	Sterimol/B1: 2.87479	Sterimol/B2: 3.79612	Sterimol/B3: 3.82169
Sterimol/B4: 6.99549	Sterimol/L: 19.8951

Surface and Volume Properties
Accessible surface: 638.624	Positive charged surface: 330.204	Negative charged surface: 308.419	Volume: 340.375
Hydrophobic surface: 560.546	Hydrophilic surface: 78.078

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.