MMsINC Database Search


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MMsINC code: MMs01189041

Type: Ionized
Formula: C₁₁H₁₅N₄+

SMILES:

[NH2+](Cc1ncccc1)Cc1nccn1C

InChI:

InChI=1/C11H14N4/c1-15-7-6-14-11(15)9-12-8-10-4-2-3-5-13-10/h2-7,12H,8-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8515 kcal/mol

Physical Properties
Molecular Weight: 203.269 g/mol	logS: -0.09372	SlogP: 0.9707	Reactive groups: 0

Topological Properties
Globularity: 0.0521856	Sterimol/B1: 2.38359	Sterimol/B2: 2.48423	Sterimol/B3: 3.74264
Sterimol/B4: 5.51929	Sterimol/L: 14.2037

Surface and Volume Properties
Accessible surface: 450.489	Positive charged surface: 359.026	Negative charged surface: 91.4625	Volume: 214
Hydrophobic surface: 386.277	Hydrophilic surface: 64.212

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01189039
COMGENEX-ZINC06704404