MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00003974

Type: Neutral
Formula: C₁₀H₇NO₃

SMILES:

O=C1N(C(=O)C)C(=O)c2c1cccc2

InChI:

InChI=1/C10H7NO3/c1-6(12)11-9(13)7-4-2-3-5-8(7)10(11)14/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.623 kcal/mol

Physical Properties
Molecular Weight: 189.17 g/mol	logS: -2.3294	SlogP: 0.8291	Reactive groups: 0

Topological Properties
Globularity: 0.0104301	Sterimol/B1: 2.3748	Sterimol/B2: 2.37531	Sterimol/B3: 3.53607
Sterimol/B4: 4.8544	Sterimol/L: 11.9234

Surface and Volume Properties
Accessible surface: 355.585	Positive charged surface: 182.642	Negative charged surface: 172.943	Volume: 168.625
Hydrophobic surface: 239.298	Hydrophilic surface: 116.287

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.