MMsINC Database Search


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

MMsINC code: MMs02612681

Type: Neutral
Formula: C₁₇H₁₂N₄

SMILES:

[nH]1nc(c(c1)-c1nc2c(cc1)cccc2)-c1cccnc1

InChI:

InChI=1/C17H12N4/c1-2-6-15-12(4-1)7-8-16(20-15)14-11-19-21-17(14)13-5-3-9-18-10-13/h1-11H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5204 kcal/mol

Physical Properties
Molecular Weight: 272.311 g/mol	logS: -3.94168	SlogP: 3.6869	Reactive groups: 0

Topological Properties
Globularity: 0.0340334	Sterimol/B1: 2.56738	Sterimol/B2: 3.30699	Sterimol/B3: 4.8433
Sterimol/B4: 6.45349	Sterimol/L: 12.3807

Surface and Volume Properties
Accessible surface: 473.434	Positive charged surface: 269.521	Negative charged surface: 198.506	Volume: 262.125
Hydrophobic surface: 363.841	Hydrophilic surface: 109.593

Pharmacophoric Properties
Hydrogen bond donors: 2	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.