MMsINC Database Search


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

MMsINC code: MMs00139018

Type: Tautomer
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(Nc1cc2ncn(c2cc1)-c1ccccc1)CC

InChI:

InChI=1/C16H15N3O/c1-2-16(20)18-12-8-9-15-14(10-12)17-11-19(15)13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4194 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -3.93367	SlogP: 3.374	Reactive groups: 0

Topological Properties
Globularity: 0.0317755	Sterimol/B1: 2.52999	Sterimol/B2: 3.42917	Sterimol/B3: 4.13927
Sterimol/B4: 4.2816	Sterimol/L: 17.3118

Surface and Volume Properties
Accessible surface: 505.979	Positive charged surface: 311.474	Negative charged surface: 194.505	Volume: 262.5
Hydrophobic surface: 414.169	Hydrophilic surface: 91.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

Parent related molecule:

MMs00139017
ASINEX-ZINC00549514