MMsINC Database Search


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

MMsINC code: MMs02197594

Type: Tautomer
Formula: C₁₄H₁₀N₄

SMILES:

[nH]1c2cccnc2nc1-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H10N4/c1-2-5-11-9(4-1)10(8-16-11)13-17-12-6-3-7-15-14(12)18-13/h1-8,16H,(H,15,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0438 kcal/mol

Physical Properties
Molecular Weight: 234.262 g/mol	logS: -4.75906	SlogP: 3.1062	Reactive groups: 0

Topological Properties
Globularity: 1.49068e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09954	Sterimol/B3: 2.55791
Sterimol/B4: 6.48773	Sterimol/L: 14.6017

Surface and Volume Properties
Accessible surface: 442.748	Positive charged surface: 253.196	Negative charged surface: 183.709	Volume: 223.875
Hydrophobic surface: 341.403	Hydrophilic surface: 101.345

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02197593
NANOSIN-ZINC01512992