MMsINC Database Search


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

MMsINC code: MMs02493063

Type: Neutral
Formula: C₉H₁₀N₄

SMILES:

N(=C(/Nc1ccccc1C)\N)/C#N

InChI:

InChI=1/C9H10N4/c1-7-4-2-3-5-8(7)13-9(11)12-6-10/h2-5H,1H3,(H3,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4442 kcal/mol

Physical Properties
Molecular Weight: 174.207 g/mol	logS: -2.22275	SlogP: 1.2027	Reactive groups: 0

Topological Properties
Globularity: 0.0363849	Sterimol/B1: 1.969	Sterimol/B2: 2.56597	Sterimol/B3: 2.70388
Sterimol/B4: 6.78526	Sterimol/L: 11.4976

Surface and Volume Properties
Accessible surface: 380.232	Positive charged surface: 225.44	Negative charged surface: 154.792	Volume: 172.625
Hydrophobic surface: 217.421	Hydrophilic surface: 162.811

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.