MMsINC Database Search


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MMsINC code: MMs02376200

Type: Neutral
Formula: C₁₄H₁₃N₂O₂+

SMILES:

O=C(C[n+]1ccccc1\C=N\O)c1ccccc1

InChI:

InChI=1/C14H12N2O2/c17-14(12-6-2-1-3-7-12)11-16-9-5-4-8-13(16)10-15-18/h1-10H,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.141 kcal/mol

Physical Properties
Molecular Weight: 241.27 g/mol	logS: -2.06986	SlogP: 1.9315	Reactive groups: 0

Topological Properties
Globularity: 0.108025	Sterimol/B1: 3.59151	Sterimol/B2: 3.88396	Sterimol/B3: 4.61948
Sterimol/B4: 6.0535	Sterimol/L: 14.1484

Surface and Volume Properties
Accessible surface: 475.21	Positive charged surface: 271.391	Negative charged surface: 203.819	Volume: 236.625
Hydrophobic surface: 339.154	Hydrophilic surface: 136.056

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.