MMsINC Database Search


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

MMsINC code: MMs02235184

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

OC1(NC(=NC1(O)c1ccccc1)N)c1ccccc1

InChI:

InChI=1/C15H15N3O2/c16-13-17-14(19,11-7-3-1-4-8-11)15(20,18-13)12-9-5-2-6-10-12/h1-10,19-20H,(H3,16,17,18)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7486 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.19657	SlogP: 1.2179	Reactive groups: 0

Topological Properties
Globularity: 0.430034	Sterimol/B1: 2.097	Sterimol/B2: 3.33587	Sterimol/B3: 5.04158
Sterimol/B4: 6.63307	Sterimol/L: 10.9201

Surface and Volume Properties
Accessible surface: 451.04	Positive charged surface: 300.081	Negative charged surface: 150.959	Volume: 252.25
Hydrophobic surface: 275.613	Hydrophilic surface: 175.427

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.