MMsINC Database Search


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

MMsINC code: MMs03875261

Type: Neutral
Formula: C₉H₉N₅

SMILES:

n1cc(ccc1)C(Nn1cnnc1)=C

InChI:

InChI=1/C9H9N5/c1-8(9-3-2-4-10-5-9)13-14-6-11-12-7-14/h2-7,13H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1247 kcal/mol

Physical Properties
Molecular Weight: 187.206 g/mol	logS: -0.64622	SlogP: 0.8875	Reactive groups: 1

Topological Properties
Globularity: 0.103956	Sterimol/B1: 2.19427	Sterimol/B2: 2.89537	Sterimol/B3: 3.11651
Sterimol/B4: 6.40202	Sterimol/L: 11.1118

Surface and Volume Properties
Accessible surface: 371.255	Positive charged surface: 234.306	Negative charged surface: 136.949	Volume: 180.25
Hydrophobic surface: 247.807	Hydrophilic surface: 123.448

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.