MMsINC Database Search


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

MMsINC code: MMs00290483

Type: Tautomer
Formula: C₁₅H₁₃N₃

SMILES:

[nH]1c2c(nc1\C=C\c1ccc(N)cc1)cccc2

InChI:

InChI=1/C15H13N3/c16-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)18-15/h1-10H,16H2,(H,17,18)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5618 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -3.60456	SlogP: 3.3155	Reactive groups: 0

Topological Properties
Globularity: 2.46385e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.1033	Sterimol/B3: 3.43286
Sterimol/B4: 4.41881	Sterimol/L: 16.8415

Surface and Volume Properties
Accessible surface: 488.86	Positive charged surface: 278.251	Negative charged surface: 210.609	Volume: 238.5
Hydrophobic surface: 383.34	Hydrophilic surface: 105.52

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

Parent related molecule:

MMs00290481
ASINEX-ZINC03845347