MMsINC Database Search


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MMsINC code: MMs02113117

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O(c1nc(ncc1OC)-c1ncccc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H15N3O3/c1-21-12-6-8-13(9-7-12)23-17-15(22-2)11-19-16(20-17)14-5-3-4-10-18-14/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.303 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -3.87879	SlogP: 3.3481	Reactive groups: 0

Topological Properties
Globularity: 0.0655067	Sterimol/B1: 2.86144	Sterimol/B2: 4.4442	Sterimol/B3: 6.42684
Sterimol/B4: 7.32556	Sterimol/L: 14.1787

Surface and Volume Properties
Accessible surface: 558.462	Positive charged surface: 419.44	Negative charged surface: 139.021	Volume: 291
Hydrophobic surface: 505.805	Hydrophilic surface: 52.657

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.