MMsINC Database Search


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

MMsINC code: MMs02896232

Type: Neutral
Formula: C₁₀H₁₀N₄

SMILES:

[nH]1nc2NCCc2c1-c1ccncc1

InChI:

InChI=1/C10H10N4/c1-4-11-5-2-7(1)9-8-3-6-12-10(8)14-13-9/h1-2,4-5H,3,6H2,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4814 kcal/mol

Physical Properties
Molecular Weight: 186.218 g/mol	logS: -1.24955	SlogP: 1.43967	Reactive groups: 0

Topological Properties
Globularity: 0.0686157	Sterimol/B1: 2.35224	Sterimol/B2: 3.25828	Sterimol/B3: 3.28334
Sterimol/B4: 4.94698	Sterimol/L: 11.5386

Surface and Volume Properties
Accessible surface: 377.476	Positive charged surface: 294.409	Negative charged surface: 83.067	Volume: 177.875
Hydrophobic surface: 236.698	Hydrophilic surface: 140.778

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:

Ions/Tautomers related molecules: no related molecules available.