MMsINC Database Search


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MMsINC code: MMs02150369

Type: Neutral
Formula: C₂₁H₁₅ClN₄O₃

SMILES:

Clc1cc2ncnc(Oc3ncc(NC(=O)c4ccc(OC)cc4)cc3)c2cc1

InChI:

InChI=1/C21H15ClN4O3/c1-28-16-6-2-13(3-7-16)20(27)26-15-5-9-19(23-11-15)29-21-17-8-4-14(22)10-18(17)24-12-25-21/h2-12H,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.636 kcal/mol

Physical Properties
Molecular Weight: 406.829 g/mol	logS: -6.03617	SlogP: 4.7314	Reactive groups: 0

Topological Properties
Globularity: 0.00689118	Sterimol/B1: 2.53464	Sterimol/B2: 2.95653	Sterimol/B3: 3.53849
Sterimol/B4: 5.65098	Sterimol/L: 23.4773

Surface and Volume Properties
Accessible surface: 662.616	Positive charged surface: 395.804	Negative charged surface: 261.78	Volume: 359
Hydrophobic surface: 538.479	Hydrophilic surface: 124.137

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.