MMsINC Database Search


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

MMsINC code: MMs00102397

Type: Neutral
Formula: C₁₂H₁₄N₅O+

SMILES:

O=C(N)c1ccc[n+](c1)Cc1cnc(nc1N)C

InChI:

InChI=1/C12H13N5O/c1-8-15-5-10(11(13)16-8)7-17-4-2-3-9(6-17)12(14)18/h2-6H,7H2,1H3,(H3-,13,14,15,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.749 kcal/mol

Physical Properties
Molecular Weight: 244.278 g/mol	logS: -0.94367	SlogP: 0.06832	Reactive groups: 0

Topological Properties
Globularity: 0.144034	Sterimol/B1: 2.52633	Sterimol/B2: 3.44689	Sterimol/B3: 5.16801
Sterimol/B4: 5.35607	Sterimol/L: 13.6974

Surface and Volume Properties
Accessible surface: 459.173	Positive charged surface: 325.775	Negative charged surface: 133.398	Volume: 230.625
Hydrophobic surface: 239.342	Hydrophilic surface: 219.831

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.