MMsINC Database Search


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MMsINC code: MMs00814993

Type: Neutral
Formula: C₁₄H₁₁N₂O₂+

SMILES:

O=C1N(C[n+]2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C14H11N2O2/c17-13-11-6-2-3-7-12(11)14(18)16(13)10-15-8-4-1-5-9-15/h1-9H,10H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.847 kcal/mol

Physical Properties
Molecular Weight: 239.254 g/mol	logS: -2.04605	SlogP: 1.4942	Reactive groups: 0

Topological Properties
Globularity: 0.12302	Sterimol/B1: 2.27223	Sterimol/B2: 3.9951	Sterimol/B3: 3.99974
Sterimol/B4: 5.15208	Sterimol/L: 12.9781

Surface and Volume Properties
Accessible surface: 444.654	Positive charged surface: 262.212	Negative charged surface: 182.442	Volume: 225.125
Hydrophobic surface: 343.125	Hydrophilic surface: 101.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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.