MMsINC Database Search


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MMsINC code: MMs00405844

Type: Tautomer
Formula: C₁₄H₁₆N₄+2

SMILES:

[nH+]1c2c([nH]c1CC([NH3+])c1cccnc1)cccc2

InChI:

InChI=1/C14H14N4/c15-11(10-4-3-7-16-9-10)8-14-17-12-5-1-2-6-13(12)18-14/h1-7,9,11H,8,15H2,(H,17,18)/p+2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2833 kcal/mol

Physical Properties
Molecular Weight: 240.31 g/mol	logS: -1.82377	SlogP: 0.99817	Reactive groups: 0

Topological Properties
Globularity: 0.0607546	Sterimol/B1: 3.20165	Sterimol/B2: 3.49617	Sterimol/B3: 3.51963
Sterimol/B4: 4.44684	Sterimol/L: 15.9847

Surface and Volume Properties
Accessible surface: 492.397	Positive charged surface: 354.702	Negative charged surface: 137.694	Volume: 244.75
Hydrophobic surface: 349.11	Hydrophilic surface: 143.287

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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:

MMs00405843
ASINEX-ZINC04937170