MMsINC Database Search


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

MMsINC code: MMs02701340

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

[nH]1c2c(ncnc2NC)c2c1cccc2

InChI:

InChI=1/C11H10N4/c1-12-11-10-9(13-6-14-11)7-4-2-3-5-8(7)15-10/h2-6,15H,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2954 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -2.50084	SlogP: 2.1528	Reactive groups: 0

Topological Properties
Globularity: 0.00685374	Sterimol/B1: 2.37509	Sterimol/B2: 2.3753	Sterimol/B3: 3.36256
Sterimol/B4: 5.6365	Sterimol/L: 12.7379

Surface and Volume Properties
Accessible surface: 404.177	Positive charged surface: 282.207	Negative charged surface: 116.289	Volume: 192.5
Hydrophobic surface: 295.529	Hydrophilic surface: 108.648

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.