MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02364290

Type: Neutral
Formula: C₁₉H₁₈N₅O₃+

SMILES:

O=C(Nc1ccc(Nc2cc[n+](cc2)C)cc1)c1ccc(N)cc1[N+](=O)[O-]

InChI:

InChI=1/C19H17N5O3/c1-23-10-8-16(9-11-23)21-14-3-5-15(6-4-14)22-19(25)17-7-2-13(20)12-18(17)24(26)27/h2-12H,1H3,(H3,20,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.632 kcal/mol

Physical Properties
Molecular Weight: 364.385 g/mol	logS: -4.09778	SlogP: 3.3566	Reactive groups: 0

Topological Properties
Globularity: 0.0481513	Sterimol/B1: 2.21061	Sterimol/B2: 3.9655	Sterimol/B3: 4.13464
Sterimol/B4: 6.94351	Sterimol/L: 19.6389

Surface and Volume Properties
Accessible surface: 622.704	Positive charged surface: 403.649	Negative charged surface: 219.056	Volume: 333.25
Hydrophobic surface: 386.166	Hydrophilic surface: 236.538

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.