MMsINC Database Search


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

MMsINC code: MMs00346554

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

Oc1ccc(cc1)Cn1nnc2c1cccc2

InChI:

InChI=1/C13H11N3O/c17-11-7-5-10(6-8-11)9-16-13-4-2-1-3-12(13)14-15-16/h1-8,17H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6581 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -2.45662	SlogP: 2.4516	Reactive groups: 0

Topological Properties
Globularity: 0.114563	Sterimol/B1: 2.63881	Sterimol/B2: 3.17877	Sterimol/B3: 4.39192
Sterimol/B4: 5.2555	Sterimol/L: 13.1412

Surface and Volume Properties
Accessible surface: 433.212	Positive charged surface: 227.541	Negative charged surface: 205.671	Volume: 217.375
Hydrophobic surface: 312.278	Hydrophilic surface: 120.934

Pharmacophoric Properties
Hydrogen bond donors: 1	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.