MMsINC Database Search


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

MMsINC code: MMs02309828

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O=C1N=C(Nc2ccccc2)c2c(N1C)cccc2

InChI:

InChI=1/C15H13N3O/c1-18-13-10-6-5-9-12(13)14(17-15(18)19)16-11-7-3-2-4-8-11/h2-10H,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3462 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.75054	SlogP: 3.1151	Reactive groups: 0

Topological Properties
Globularity: 0.0299565	Sterimol/B1: 2.38869	Sterimol/B2: 2.39144	Sterimol/B3: 3.15272
Sterimol/B4: 7.56463	Sterimol/L: 13.878

Surface and Volume Properties
Accessible surface: 463.133	Positive charged surface: 279.385	Negative charged surface: 183.748	Volume: 243.875
Hydrophobic surface: 396.265	Hydrophilic surface: 66.868

Pharmacophoric Properties
Hydrogen bond donors: 1	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.