MMsINC Database Search


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MMsINC code: MMs00052606

Type: Ionized
Formula: C₁₃H₁₀NO₂-

SMILES:

O=C([O-])c1ccc(cc1)-c1ccccc1N

InChI:

InChI=1/C13H11NO2/c14-12-4-2-1-3-11(12)9-5-7-10(8-6-9)13(15)16/h1-8H,14H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7031 kcal/mol

Physical Properties
Molecular Weight: 212.228 g/mol	logS: -3.76199	SlogP: 1.2993	Reactive groups: 0

Topological Properties
Globularity: 0.0975559	Sterimol/B1: 2.40956	Sterimol/B2: 2.80175	Sterimol/B3: 3.69175
Sterimol/B4: 5.68392	Sterimol/L: 13.6149

Surface and Volume Properties
Accessible surface: 420.591	Positive charged surface: 219.069	Negative charged surface: 200.429	Volume: 205
Hydrophobic surface: 280.879	Hydrophilic surface: 139.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00052605
APOLLO-ZINC02522308