MMsINC Database Search


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

MMsINC code: MMs02093049

Type: Neutral
Formula: C₉H₈N₄

SMILES:

n1c(nccc1N)-c1ccncc1

InChI:

InChI=1/C9H8N4/c10-8-3-6-12-9(13-8)7-1-4-11-5-2-7/h1-6H,(H2,10,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.66 kcal/mol

Physical Properties
Molecular Weight: 172.191 g/mol	logS: -1.7474	SlogP: 1.1208	Reactive groups: 0

Topological Properties
Globularity: 2.71064e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09917	Sterimol/B3: 3.2354
Sterimol/B4: 5.04816	Sterimol/L: 11.3149

Surface and Volume Properties
Accessible surface: 358.492	Positive charged surface: 265.024	Negative charged surface: 87.9323	Volume: 165.75
Hydrophobic surface: 248.882	Hydrophilic surface: 109.61

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Ions/Tautomers related molecules: no related molecules available.