MMsINC Database Search


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MMsINC code: MMs02238486

Type: Neutral
Formula: C₁₄H₉NO₂

SMILES:

OC(=O)c1c2c(ncc1)c1c(cc2)cccc1

InChI:

InChI=1/C14H9NO2/c16-14(17)12-7-8-15-13-10-4-2-1-3-9(10)5-6-11(12)13/h1-8H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.063 kcal/mol

Physical Properties
Molecular Weight: 223.231 g/mol	logS: -3.8207	SlogP: 3.0862	Reactive groups: 0

Topological Properties
Globularity: 0.000164677	Sterimol/B1: 2.097	Sterimol/B2: 2.12396	Sterimol/B3: 4.13144
Sterimol/B4: 5.26393	Sterimol/L: 13.2456

Surface and Volume Properties
Accessible surface: 410.594	Positive charged surface: 228.276	Negative charged surface: 165.712	Volume: 209.5
Hydrophobic surface: 307.847	Hydrophilic surface: 102.747

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02238487
NCID-ZINC01581048