MMsINC Database Search


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MMsINC code: MMs02191275

Type: Neutral
Formula: C₁₈H₁₃NO₂

SMILES:

O(C(=O)\C=C\c1c2c(ccc1)cccc2)c1cccnc1

InChI:

InChI=1/C18H13NO2/c20-18(21-16-8-4-12-19-13-16)11-10-15-7-3-6-14-5-1-2-9-17(14)15/h1-13H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0831 kcal/mol

Physical Properties
Molecular Weight: 275.307 g/mol	logS: -4.6245	SlogP: 3.8536	Reactive groups: 0

Topological Properties
Globularity: 0.0265898	Sterimol/B1: 3.14189	Sterimol/B2: 3.38833	Sterimol/B3: 3.5904
Sterimol/B4: 6.90604	Sterimol/L: 17.045

Surface and Volume Properties
Accessible surface: 528.678	Positive charged surface: 289.196	Negative charged surface: 228.41	Volume: 270.125
Hydrophobic surface: 474.661	Hydrophilic surface: 54.017

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