MMsINC Database Search


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MMsINC code: MMs03231097

Type: Ionized
Formula: C₁₂H₁₁N₂O₃-

SMILES:

O=C([O-])C(NC=O)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C12H12N2O3/c15-7-14-11(12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6-7,11,13H,5H2,(H,14,15)(H,16,17)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4395 kcal/mol

Physical Properties
Molecular Weight: 231.231 g/mol	logS: -2.03495	SlogP: -0.42513	Reactive groups: 0

Topological Properties
Globularity: 0.18243	Sterimol/B1: 2.48986	Sterimol/B2: 2.5168	Sterimol/B3: 5.07481
Sterimol/B4: 6.24027	Sterimol/L: 12.4424

Surface and Volume Properties
Accessible surface: 420.127	Positive charged surface: 238.433	Negative charged surface: 179.218	Volume: 213.875
Hydrophobic surface: 236.079	Hydrophilic surface: 184.048

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:

MMs03231096
PUBCHEM-ZINC05280394