MMsINC Database Search


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

MMsINC code: MMs01558811

Type: Neutral
Formula: C₁₆H₁₆N₇O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH+]cn(c12)CC(=O)Nc1cc2[nH]ncc2cc1)C

InChI:

InChI=1/C16H15N7O3/c1-21-14-13(15(25)22(2)16(21)26)23(8-17-14)7-12(24)19-10-4-3-9-6-18-20-11(9)5-10/h3-6,8H,7H2,1-2H3,(H,18,20)(H,19,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.7233 kcal/mol

Physical Properties
Molecular Weight: 354.35 g/mol	logS: -2.94309	SlogP: 0.7254	Reactive groups: 0

Topological Properties
Globularity: 0.0835691	Sterimol/B1: 2.27262	Sterimol/B2: 3.72109	Sterimol/B3: 5.90792
Sterimol/B4: 6.27501	Sterimol/L: 16.4301

Surface and Volume Properties
Accessible surface: 574.7	Positive charged surface: 426.555	Negative charged surface: 143	Volume: 314.75
Hydrophobic surface: 355.497	Hydrophilic surface: 219.203

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 3
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

MMs01558812
ENAMINE-ZINC04864175