MMsINC Database Search


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MMsINC code: MMs03324349

Type: Neutral
Formula: C₁₄H₁₂N₂O₂

SMILES:

Oc1cc2c(cc1C(=O)N\N=C\C=C)cccc2

InChI:

InChI=1/C14H12N2O2/c1-2-7-15-16-14(18)12-8-10-5-3-4-6-11(10)9-13(12)17/h2-9,17H,1H2,(H,16,18)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3147 kcal/mol

Physical Properties
Molecular Weight: 240.262 g/mol	logS: -3.78241	SlogP: 2.447	Reactive groups: 0

Topological Properties
Globularity: 0.00138006	Sterimol/B1: 2.1221	Sterimol/B2: 2.2225	Sterimol/B3: 3.70541
Sterimol/B4: 6.11518	Sterimol/L: 16.5113

Surface and Volume Properties
Accessible surface: 481.869	Positive charged surface: 257.06	Negative charged surface: 213.738	Volume: 232.625
Hydrophobic surface: 325.099	Hydrophilic surface: 156.77

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: no related molecules available.