MMsINC Database Search


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MMsINC code: MMs00446813

Type: Ionized
Formula: C₁₂H₁₁N₂O₃-

SMILES:

O=C1NC(C(C(=O)[O-])=C(N1)C)c1ccccc1

InChI:

InChI=1/C12H12N2O3/c1-7-9(11(15)16)10(14-12(17)13-7)8-5-3-2-4-6-8/h2-6,10H,1H3,(H,15,16)(H2,13,14,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-14.3561 kcal/mol

Physical Properties
Molecular Weight: 231.231 g/mol	logS: -2.36568	SlogP: 0.1599	Reactive groups: 0

Topological Properties
Globularity: 0.197559	Sterimol/B1: 3.03048	Sterimol/B2: 3.54953	Sterimol/B3: 4.39138
Sterimol/B4: 5.93611	Sterimol/L: 12.0965

Surface and Volume Properties
Accessible surface: 422.082	Positive charged surface: 221.954	Negative charged surface: 200.128	Volume: 210.875
Hydrophobic surface: 257.977	Hydrophilic surface: 164.105

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00446812
AURORAFEINCHEMIE-ZINC00407596