MMsINC Database Search


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

MMsINC code: MMs03576000

Type: Neutral
Formula: C₁₅H₁₆N₅O+

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)C[n+]1cc[nH]c1C

InChI:

InChI=1/C15H15N5O/c1-11-16-6-7-20(11)10-15(21)19-18-9-12-8-17-14-5-3-2-4-13(12)14/h2-9H,10H2,1H3,(H2,17,18,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.429 kcal/mol

Physical Properties
Molecular Weight: 282.327 g/mol	logS: -2.32062	SlogP: 1.50862	Reactive groups: 0

Topological Properties
Globularity: 0.0628518	Sterimol/B1: 2.1069	Sterimol/B2: 4.76931	Sterimol/B3: 4.78367
Sterimol/B4: 6.08577	Sterimol/L: 15.5672

Surface and Volume Properties
Accessible surface: 541.443	Positive charged surface: 375.969	Negative charged surface: 160.365	Volume: 273.5
Hydrophobic surface: 335.774	Hydrophilic surface: 205.669

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.