MMsINC Database Search


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

MMsINC code: MMs02265982

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

[O-][n+]1cc(nc2N(CN(Cc12)C)C)-c1ccccc1

InChI:

InChI=1/C14H16N4O/c1-16-9-13-14(17(2)10-16)15-12(8-18(13)19)11-6-4-3-5-7-11/h3-8H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3478 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -1.71445	SlogP: 1.4875	Reactive groups: 0

Topological Properties
Globularity: 0.0184827	Sterimol/B1: 2.20311	Sterimol/B2: 3.20631	Sterimol/B3: 4.75415
Sterimol/B4: 5.27534	Sterimol/L: 15.052

Surface and Volume Properties
Accessible surface: 475.663	Positive charged surface: 310.988	Negative charged surface: 159.736	Volume: 248.5
Hydrophobic surface: 404.165	Hydrophilic surface: 71.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.