MMsINC Database Search


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MMsINC code: MMs00927736

Type: Ionized
Formula: C₁₇H₁₃N₂O₃-

SMILES:

O=C1N(CC(=O)[O-])C(=Nc2c1cccc2)c1cc(ccc1)C

InChI:

InChI=1/C17H14N2O3/c1-11-5-4-6-12(9-11)16-18-14-8-3-2-7-13(14)17(22)19(16)10-15(20)21/h2-9H,10H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0892 kcal/mol

Physical Properties
Molecular Weight: 293.302 g/mol	logS: -4.58357	SlogP: 1.27902	Reactive groups: 0

Topological Properties
Globularity: 0.110925	Sterimol/B1: 2.32153	Sterimol/B2: 2.48358	Sterimol/B3: 5.12504
Sterimol/B4: 8.18711	Sterimol/L: 14.2232

Surface and Volume Properties
Accessible surface: 509.646	Positive charged surface: 268.679	Negative charged surface: 240.967	Volume: 274.25
Hydrophobic surface: 395.396	Hydrophilic surface: 114.25

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00927735
CHEMDIV-ZINC04117922