MMsINC Database Search


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

MMsINC code: MMs00483249

Type: Ionized
Formula: C₁₆H₁₇N₄O+

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C([NH3+])Cc1nc[nH]c1

InChI:

InChI=1/C16H16N4O/c17-15(8-14-9-18-10-19-14)16(21)20-13-6-5-11-3-1-2-4-12(11)7-13/h1-7,9-10,15H,8,17H2,(H,18,19)(H,20,21)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0917 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -3.71833	SlogP: 1.35457	Reactive groups: 0

Topological Properties
Globularity: 0.0255835	Sterimol/B1: 2.88072	Sterimol/B2: 3.14333	Sterimol/B3: 3.70434
Sterimol/B4: 4.53299	Sterimol/L: 17.7599

Surface and Volume Properties
Accessible surface: 538.075	Positive charged surface: 360.159	Negative charged surface: 167.653	Volume: 276.5
Hydrophobic surface: 394.617	Hydrophilic surface: 143.458

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

MMs00483248
BACHEM-ZINC02510070