MMsINC Database Search


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MMsINC code: MMs02184250

Type: Neutral
Formula: C₁₃H₁₃N₂O+

SMILES:

O=C(C[n+]1ccccc1)c1ccccc1N

InChI:

InChI=1/C13H12N2O/c14-12-7-3-2-6-11(12)13(16)10-15-8-4-1-5-9-15/h1-9H,10H2,(H-,14,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.69 kcal/mol

Physical Properties
Molecular Weight: 213.26 g/mol	logS: -1.81649	SlogP: 1.7056	Reactive groups: 0

Topological Properties
Globularity: 0.0818341	Sterimol/B1: 3.58753	Sterimol/B2: 3.65363	Sterimol/B3: 4.05291
Sterimol/B4: 4.37752	Sterimol/L: 14.1614

Surface and Volume Properties
Accessible surface: 431.902	Positive charged surface: 283.648	Negative charged surface: 148.254	Volume: 215.625
Hydrophobic surface: 333.312	Hydrophilic surface: 98.59

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