MMsINC Database Search


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MMsINC code: MMs02365401

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

OC(=O)c1ccccc1NCC(=O)N

InChI:

InChI=1/C9H10N2O3/c10-8(12)5-11-7-4-2-1-3-6(7)9(13)14/h1-4,11H,5H2,(H2,10,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9815 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -1.4293	SlogP: 0.282	Reactive groups: 0

Topological Properties
Globularity: 0.00986641	Sterimol/B1: 2.296	Sterimol/B2: 2.44655	Sterimol/B3: 3.3221
Sterimol/B4: 6.48681	Sterimol/L: 11.9216

Surface and Volume Properties
Accessible surface: 385.911	Positive charged surface: 241.806	Negative charged surface: 144.105	Volume: 175.625
Hydrophobic surface: 179.623	Hydrophilic surface: 206.288

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02365402
NCID-ZINC01757425