MMsINC Database Search


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

MMsINC code: MMs02102373

Type: Neutral
Formula: C₁₄H₁₁N₅O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc(ncc1)Cn1ncnc1

InChI:

InChI=1/C14H11N5O2/c1-2-12-13(21-9-20-12)5-10(1)11-3-4-16-14(18-11)6-19-8-15-7-17-19/h1-5,7-8H,6,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9841 kcal/mol

Physical Properties
Molecular Weight: 281.275 g/mol	logS: -2.73025	SlogP: 1.7785	Reactive groups: 0

Topological Properties
Globularity: 0.0687676	Sterimol/B1: 3.7144	Sterimol/B2: 3.72617	Sterimol/B3: 3.80178
Sterimol/B4: 6.15884	Sterimol/L: 14.063

Surface and Volume Properties
Accessible surface: 502.898	Positive charged surface: 355.817	Negative charged surface: 141.546	Volume: 251
Hydrophobic surface: 338.422	Hydrophilic surface: 164.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.