MMsINC Database Search


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MMsINC code: MMs01901875

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

o1c(nc(\C=N\c2ccccc2)c1OC(=O)C)-c1ccccc1

InChI:

InChI=1/C18H14N2O3/c1-13(21)22-18-16(12-19-15-10-6-3-7-11-15)20-17(23-18)14-8-4-2-5-9-14/h2-12H,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9532 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -5.62751	SlogP: 4.0175	Reactive groups: 0

Topological Properties
Globularity: 0.0223174	Sterimol/B1: 2.14832	Sterimol/B2: 2.61159	Sterimol/B3: 3.24367
Sterimol/B4: 10.877	Sterimol/L: 16.9069

Surface and Volume Properties
Accessible surface: 590.396	Positive charged surface: 341.407	Negative charged surface: 248.989	Volume: 293.25
Hydrophobic surface: 495.817	Hydrophilic surface: 94.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.