MMsINC Database Search


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MMsINC code: MMs00048687

Type: Ionized
Formula: C₁₄H₁₂NO₂-

SMILES:

O=C([O-])c1ccccc1NCc1ccccc1

InChI:

InChI=1/C14H13NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8789 kcal/mol

Physical Properties
Molecular Weight: 226.255 g/mol	logS: -3.17909	SlogP: 1.9286	Reactive groups: 0

Topological Properties
Globularity: 0.0861894	Sterimol/B1: 3.63902	Sterimol/B2: 3.64232	Sterimol/B3: 4.27006
Sterimol/B4: 4.84984	Sterimol/L: 14.209

Surface and Volume Properties
Accessible surface: 453.302	Positive charged surface: 237.753	Negative charged surface: 215.549	Volume: 222.125
Hydrophobic surface: 368.505	Hydrophilic surface: 84.797

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:

MMs00048686
APOLLO-ZINC00329968