MMsINC Database Search


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

MMsINC code: MMs03616138

Type: Neutral
Formula: C₁₅H₁₆N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)CCN3Cc1ccccc1)C

InChI:

InChI=1/C15H15N5O2/c1-18-12-11(13(21)17-15(18)22)20-8-7-19(14(20)16-12)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8394 kcal/mol

Physical Properties
Molecular Weight: 298.326 g/mol	logS: -3.21582	SlogP: 1.1548	Reactive groups: 0

Topological Properties
Globularity: 0.0376921	Sterimol/B1: 2.00779	Sterimol/B2: 2.87101	Sterimol/B3: 3.25531
Sterimol/B4: 7.12642	Sterimol/L: 16.165

Surface and Volume Properties
Accessible surface: 514.977	Positive charged surface: 367.694	Negative charged surface: 147.283	Volume: 275
Hydrophobic surface: 337.191	Hydrophilic surface: 177.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.