MMsINC Database Search


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MMsINC code: MMs03351439

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(C)c1cccc(\C=N/c2cc3c(nccc3)cc2)c1O

InChI:

InChI=1/C17H14N2O2/c1-21-16-6-2-4-13(17(16)20)11-19-14-7-8-15-12(10-14)5-3-9-18-15/h2-11,20H,1H3/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.197 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -3.58659	SlogP: 3.6996	Reactive groups: 0

Topological Properties
Globularity: 0.0905966	Sterimol/B1: 2.45515	Sterimol/B2: 3.13571	Sterimol/B3: 4.08197
Sterimol/B4: 6.78351	Sterimol/L: 14.9544

Surface and Volume Properties
Accessible surface: 492.73	Positive charged surface: 338.04	Negative charged surface: 151.149	Volume: 266.25
Hydrophobic surface: 392.556	Hydrophilic surface: 100.174

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.