MMsINC Database Search


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

MMsINC code: MMs02472361

Type: Ionized
Formula: C₁₄H₁₅N₆O+

SMILES:

O=C(Nc1ncnc2[nH]cnc12)C([NH3+])Cc1ccccc1

InChI:

InChI=1/C14H14N6O/c15-10(6-9-4-2-1-3-5-9)14(21)20-13-11-12(17-7-16-11)18-8-19-13/h1-5,7-8,10H,6,15H2,(H2,16,17,18,19,20,21)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4237 kcal/mol

Physical Properties
Molecular Weight: 283.315 g/mol	logS: -3.48163	SlogP: 0.14457	Reactive groups: 0

Topological Properties
Globularity: 0.0437072	Sterimol/B1: 3.11895	Sterimol/B2: 3.44844	Sterimol/B3: 3.8588
Sterimol/B4: 5.52862	Sterimol/L: 16.0442

Surface and Volume Properties
Accessible surface: 523.212	Positive charged surface: 373.751	Negative charged surface: 149.461	Volume: 265.875
Hydrophobic surface: 314.95	Hydrophilic surface: 208.262

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs02472360
NCID-ZINC05542017