MMsINC Database Search


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

MMsINC code: MMs03371907

Type: Neutral
Formula: C₁₆H₁₆N₄O₂

SMILES:

OC(=O)c1cnc2n(ncc2c1NCCc1ccccc1)C

InChI:

InChI=1/C16H16N4O2/c1-20-15-12(10-19-20)14(13(9-18-15)16(21)22)17-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,17,18)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.663 kcal/mol

Physical Properties
Molecular Weight: 296.33 g/mol	logS: -3.13576	SlogP: 2.68027	Reactive groups: 0

Topological Properties
Globularity: 0.0816552	Sterimol/B1: 2.31025	Sterimol/B2: 2.50099	Sterimol/B3: 4.40305
Sterimol/B4: 8.62362	Sterimol/L: 15.015

Surface and Volume Properties
Accessible surface: 535.745	Positive charged surface: 376.621	Negative charged surface: 154.845	Volume: 283.875
Hydrophobic surface: 407.687	Hydrophilic surface: 128.058

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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

MMs03371908
PUBCHEM-ZINC05753585