MMsINC Database Search


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

MMsINC code: MMs00918219

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

O=C1N=C(Nc2c1cccc2)\C=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H13N3O/c22-18-14-6-2-4-8-16(14)20-17(21-18)10-9-12-11-19-15-7-3-1-5-13(12)15/h1-11,19H,(H,20,21,22)/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.975 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -4.75507	SlogP: 3.8455	Reactive groups: 0

Topological Properties
Globularity: 1.92075e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10007	Sterimol/B3: 2.81526
Sterimol/B4: 6.0851	Sterimol/L: 17.5798

Surface and Volume Properties
Accessible surface: 525.844	Positive charged surface: 268.59	Negative charged surface: 251.41	Volume: 275.375
Hydrophobic surface: 395.688	Hydrophilic surface: 130.156

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.