MMsINC Database Search


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MMsINC code: MMs03543994

Type: Neutral
Formula: C₁₇H₁₆N₃O₂+

SMILES:

O1Cc2[n+](CC1)c1c([nH]2)cc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C17H15N3O2/c21-17(12-4-2-1-3-5-12)18-13-6-7-15-14(10-13)19-16-11-22-9-8-20(15)16/h1-7,10H,8-9,11H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4129 kcal/mol

Physical Properties
Molecular Weight: 294.334 g/mol	logS: -3.74105	SlogP: 2.7707	Reactive groups: 0

Topological Properties
Globularity: 0.0164501	Sterimol/B1: 2.58197	Sterimol/B2: 3.11995	Sterimol/B3: 4.06557
Sterimol/B4: 4.4334	Sterimol/L: 17.7809

Surface and Volume Properties
Accessible surface: 531.521	Positive charged surface: 363.987	Negative charged surface: 167.534	Volume: 277.125
Hydrophobic surface: 408.339	Hydrophilic surface: 123.182

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