MMsINC Database Search


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MMsINC code: MMs03169417

Type: Neutral
Formula: C₁₃H₁₂N₂O₂

SMILES:

O=[N+]([O-])c1ccc(NCc2ccccc2)cc1

InChI:

InChI=1/C13H12N2O2/c16-15(17)13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11/h1-9,14H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8649 kcal/mol

Physical Properties
Molecular Weight: 228.251 g/mol	logS: -3.73947	SlogP: 3.4733	Reactive groups: 0

Topological Properties
Globularity: 0.0674954	Sterimol/B1: 3.55066	Sterimol/B2: 3.61705	Sterimol/B3: 3.62014
Sterimol/B4: 3.88448	Sterimol/L: 15.6113

Surface and Volume Properties
Accessible surface: 454.003	Positive charged surface: 220.001	Negative charged surface: 234.002	Volume: 221.25
Hydrophobic surface: 354.389	Hydrophilic surface: 99.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.