MMsINC Database Search


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MMsINC code: MMs01991440

Type: Neutral
Formula: C₁₀H₉N₃O₄

SMILES:

O=C1NC(=O)NCC1c1nccc(c1)C(O)=O

InChI:

InChI=1/C10H9N3O4/c14-8-6(4-12-10(17)13-8)7-3-5(9(15)16)1-2-11-7/h1-3,6H,4H2,(H,15,16)(H2,12,13,14,17)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.9001 kcal/mol

Physical Properties
Molecular Weight: 235.199 g/mol	logS: -0.70859	SlogP: -0.2972	Reactive groups: 0

Topological Properties
Globularity: 0.170574	Sterimol/B1: 3.55882	Sterimol/B2: 3.59863	Sterimol/B3: 4.35326
Sterimol/B4: 5.51693	Sterimol/L: 10.6867

Surface and Volume Properties
Accessible surface: 399.877	Positive charged surface: 253.956	Negative charged surface: 145.922	Volume: 192
Hydrophobic surface: 160.165	Hydrophilic surface: 239.712

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01991441
IFLAB-ZINC02458618