MMsINC Database Search


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MMsINC code: MMs02708573

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

Oc1cc(O)ccc1CNC(=O)c1cccnc1

InChI:

InChI=1/C13H12N2O3/c16-11-4-3-9(12(17)6-11)8-15-13(18)10-2-1-5-14-7-10/h1-7,16-17H,8H2,(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9701 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -1.31687	SlogP: 1.6892	Reactive groups: 0

Topological Properties
Globularity: 0.0910123	Sterimol/B1: 3.65307	Sterimol/B2: 3.66956	Sterimol/B3: 4.05948
Sterimol/B4: 4.30153	Sterimol/L: 14.9908

Surface and Volume Properties
Accessible surface: 467.837	Positive charged surface: 302.265	Negative charged surface: 165.572	Volume: 224.875
Hydrophobic surface: 313.21	Hydrophilic surface: 154.627

Pharmacophoric Properties
Hydrogen bond donors: 3	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.