MMsINC Database Search


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

MMsINC code: MMs00133924

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

[nH]1nc(N)c2cc3c(nc12)c(ccc3)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4624 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -3.68581	SlogP: 2.00172	Reactive groups: 0

Topological Properties
Globularity: 0.00825745	Sterimol/B1: 2.10407	Sterimol/B2: 2.51218	Sterimol/B3: 2.64602
Sterimol/B4: 6.42297	Sterimol/L: 12.1695

Surface and Volume Properties
Accessible surface: 393.817	Positive charged surface: 248.503	Negative charged surface: 134.307	Volume: 187.375
Hydrophobic surface: 243.854	Hydrophilic surface: 149.963

Pharmacophoric Properties
Hydrogen bond donors: 4	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.