MMsINC Database Search


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

MMsINC code: MMs02120573

Type: Neutral
Formula: C₁₃H₁₅N₃O₂

SMILES:

O(C)c1cc2c(ncnc2NCC=C)cc1OC

InChI:

InChI=1/C13H15N3O2/c1-4-5-14-13-9-6-11(17-2)12(18-3)7-10(9)15-8-16-13/h4,6-8H,1,5H2,2-3H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3342 kcal/mol

Physical Properties
Molecular Weight: 245.282 g/mol	logS: -2.83913	SlogP: 2.2449	Reactive groups: 0

Topological Properties
Globularity: 0.0245489	Sterimol/B1: 2.51076	Sterimol/B2: 2.57585	Sterimol/B3: 2.89223
Sterimol/B4: 9.19166	Sterimol/L: 15.2824

Surface and Volume Properties
Accessible surface: 491.379	Positive charged surface: 372.213	Negative charged surface: 112.914	Volume: 238.875
Hydrophobic surface: 337.551	Hydrophilic surface: 153.828

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.