MMsINC Database Search


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MMsINC code: MMs00846885

Type: Ionized
Formula: C₁₇H₁₃N₂O₂-

SMILES:

O=C([O-])c1cc(nc2c1cccc2)Nc1ccc(cc1)C

InChI:

InChI=1/C17H14N2O2/c1-11-6-8-12(9-7-11)18-16-10-14(17(20)21)13-4-2-3-5-15(13)19-16/h2-10H,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3712 kcal/mol

Physical Properties
Molecular Weight: 277.303 g/mol	logS: -4.60877	SlogP: 2.65032	Reactive groups: 0

Topological Properties
Globularity: 0.0118207	Sterimol/B1: 2.64306	Sterimol/B2: 2.73001	Sterimol/B3: 4.29769
Sterimol/B4: 6.40583	Sterimol/L: 15.304

Surface and Volume Properties
Accessible surface: 508.194	Positive charged surface: 257.979	Negative charged surface: 245.073	Volume: 268.125
Hydrophobic surface: 392.515	Hydrophilic surface: 115.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00846884
CHEMDIV-ZINC00257729