MMsINC Database Search


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MMsINC code: MMs02448482

Type: Neutral
Formula: C₁₀H₁₀N₂O₃

SMILES:

O=C1NC(=O)NC1(CO)c1ccccc1

InChI:

InChI=1/C10H10N2O3/c13-6-10(7-4-2-1-3-5-7)8(14)11-9(15)12-10/h1-5,13H,6H2,(H2,11,12,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5168 kcal/mol

Physical Properties
Molecular Weight: 206.201 g/mol	logS: -1.70584	SlogP: 0.0251	Reactive groups: 0

Topological Properties
Globularity: 0.17196	Sterimol/B1: 3.19277	Sterimol/B2: 4.04954	Sterimol/B3: 4.05814
Sterimol/B4: 4.08309	Sterimol/L: 10.6166

Surface and Volume Properties
Accessible surface: 384.134	Positive charged surface: 216.87	Negative charged surface: 167.263	Volume: 181.625
Hydrophobic surface: 198.675	Hydrophilic surface: 185.459

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02448483
NCID-ZINC05202902