MMsINC Database Search


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

MMsINC code: MMs01376366

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O(C)c1cc(ccc1OC)CNc1ncccn1

InChI:

InChI=1/C13H15N3O2/c1-17-11-5-4-10(8-12(11)18-2)9-16-13-14-6-3-7-15-13/h3-8H,9H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2277 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.5546	SlogP: 2.3723	Reactive groups: 0

Topological Properties
Globularity: 0.0608654	Sterimol/B1: 2.28052	Sterimol/B2: 3.45513	Sterimol/B3: 3.77557
Sterimol/B4: 7.25093	Sterimol/L: 16.0577

Surface and Volume Properties
Accessible surface: 497.449	Positive charged surface: 402.296	Negative charged surface: 95.1531	Volume: 242.5
Hydrophobic surface: 425.448	Hydrophilic surface: 72.001

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.