MMsINC Database Search


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

MMsINC code: MMs00170244

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C(Nc1cc2nc([nH]c2cc1)-c1ncccc1)c1cc(N)ccc1

InChI:

InChI=1/C19H15N5O/c20-13-5-3-4-12(10-13)19(25)22-14-7-8-15-17(11-14)24-18(23-15)16-6-1-2-9-21-16/h1-11H,20H2,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3552 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -4.89177	SlogP: 3.4594	Reactive groups: 0

Topological Properties
Globularity: 0.0112394	Sterimol/B1: 2.39973	Sterimol/B2: 2.79744	Sterimol/B3: 3.30537
Sterimol/B4: 6.22785	Sterimol/L: 20.4648

Surface and Volume Properties
Accessible surface: 591.165	Positive charged surface: 362.435	Negative charged surface: 228.73	Volume: 310.875
Hydrophobic surface: 439.029	Hydrophilic surface: 152.136

Pharmacophoric Properties
Hydrogen bond donors: 4	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.