MMsINC Database Search


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MMsINC code: MMs01771631

Type: Neutral
Formula: C₁₂H₁₂N₂O₄

SMILES:

OC=1c2c(NC(=O)C=1C(=O)NCCO)cccc2

InChI:

InChI=1/C12H12N2O4/c15-6-5-13-11(17)9-10(16)7-3-1-2-4-8(7)14-12(9)18/h1-4,15H,5-6H2,(H,13,17)(H2,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7453 kcal/mol

Physical Properties
Molecular Weight: 248.238 g/mol	logS: -1.86889	SlogP: 0.0163	Reactive groups: 0

Topological Properties
Globularity: 0.0694158	Sterimol/B1: 2.62955	Sterimol/B2: 3.38295	Sterimol/B3: 4.27432
Sterimol/B4: 6.03105	Sterimol/L: 14.4313

Surface and Volume Properties
Accessible surface: 457.051	Positive charged surface: 288.248	Negative charged surface: 168.803	Volume: 219.5
Hydrophobic surface: 267.41	Hydrophilic surface: 189.641

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.