MMsINC Database Search


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MMsINC code: MMs03153858

Type: Neutral
Formula: C₂₀H₁₅N₃O₄

SMILES:

O1c2cc(ccc2OC1)C=1N(c2nc(cn2C=1)-c1cc2OCOc2cc1)C

InChI:

InChI=1/C20H15N3O4/c1-22-15(13-3-5-17-19(7-13)27-11-25-17)9-23-8-14(21-20(22)23)12-2-4-16-18(6-12)26-10-24-16/h2-9H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.41 kcal/mol

Physical Properties
Molecular Weight: 361.357 g/mol	logS: -4.9725	SlogP: 3.4129	Reactive groups: 0

Topological Properties
Globularity: 0.0185027	Sterimol/B1: 2.0109	Sterimol/B2: 2.49596	Sterimol/B3: 3.84382
Sterimol/B4: 6.0611	Sterimol/L: 20.2787

Surface and Volume Properties
Accessible surface: 600.511	Positive charged surface: 403.385	Negative charged surface: 197.126	Volume: 325.375
Hydrophobic surface: 449.395	Hydrophilic surface: 151.116

Pharmacophoric Properties
Hydrogen bond donors: 0	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.