MMsINC Database Search


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MMsINC code: MMs02287589

Type: Neutral
Formula: C₁₄H₉NO₂

SMILES:

O=C1c2c(cccc2)C(=O)c2nc(ccc12)C

InChI:

InChI=1/C14H9NO2/c1-8-6-7-11-12(15-8)14(17)10-5-3-2-4-9(10)13(11)16/h2-7H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1412 kcal/mol

Physical Properties
Molecular Weight: 223.231 g/mol	logS: -3.09317	SlogP: 2.16542	Reactive groups: 0

Topological Properties
Globularity: 0.00592811	Sterimol/B1: 2.09841	Sterimol/B2: 2.51197	Sterimol/B3: 3.34955
Sterimol/B4: 5.43053	Sterimol/L: 13.4101

Surface and Volume Properties
Accessible surface: 415.042	Positive charged surface: 223.977	Negative charged surface: 191.065	Volume: 207.125
Hydrophobic surface: 323.091	Hydrophilic surface: 91.951

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.