MMsINC Database Search


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MMsINC code: MMs01757429

Type: Neutral
Formula: C₁₃H₁₂N₂O₃

SMILES:

O(c1ccccc1C(OC)=O)c1ncccc1N

InChI:

InChI=1/C13H12N2O3/c1-17-13(16)9-5-2-3-7-11(9)18-12-10(14)6-4-8-15-12/h2-8H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3073 kcal/mol

Physical Properties
Molecular Weight: 244.25 g/mol	logS: -2.32332	SlogP: 2.2427	Reactive groups: 0

Topological Properties
Globularity: 0.223262	Sterimol/B1: 2.13649	Sterimol/B2: 4.18506	Sterimol/B3: 4.18943
Sterimol/B4: 8.92517	Sterimol/L: 11.9518

Surface and Volume Properties
Accessible surface: 460.429	Positive charged surface: 332.872	Negative charged surface: 127.557	Volume: 229
Hydrophobic surface: 377.037	Hydrophilic surface: 83.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.