MMsINC Database Search


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MMsINC code: MMs01307460

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

Oc1cc(O)ccc1/C(/NO)=C\c1c2ncccc2ccc1

InChI:

InChI=1/C17H14N2O3/c20-13-6-7-14(16(21)10-13)15(19-22)9-12-4-1-3-11-5-2-8-18-17(11)12/h1-10,19-22H/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.057 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.0571	SlogP: 3.1229	Reactive groups: 0

Topological Properties
Globularity: 0.150353	Sterimol/B1: 2.097	Sterimol/B2: 3.11735	Sterimol/B3: 5.46577
Sterimol/B4: 8.1993	Sterimol/L: 13.2195

Surface and Volume Properties
Accessible surface: 508.417	Positive charged surface: 330.866	Negative charged surface: 172.664	Volume: 274.625
Hydrophobic surface: 333.45	Hydrophilic surface: 174.967

Pharmacophoric Properties
Hydrogen bond donors: 4	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.