MMsINC Database Search


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MMsINC code: MMs02198299

Type: Tautomer
Formula: C₁₅H₁₁N₄+

SMILES:

[nH+]1c2ncccc2[nH]c1-c1nc2c(cc1)cccc2

InChI:

InChI=1/C15H10N4/c1-2-5-11-10(4-1)7-8-13(17-11)15-18-12-6-3-9-16-14(12)19-15/h1-9H,(H,16,18,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8335 kcal/mol

Physical Properties
Molecular Weight: 247.281 g/mol	logS: -5.00211	SlogP: 2.5922	Reactive groups: 0

Topological Properties
Globularity: 5.55758e-09	Sterimol/B1: 2.09705	Sterimol/B2: 2.09757	Sterimol/B3: 3.80358
Sterimol/B4: 4.67623	Sterimol/L: 15.9719

Surface and Volume Properties
Accessible surface: 466.705	Positive charged surface: 289.042	Negative charged surface: 172.128	Volume: 240.125
Hydrophobic surface: 355.748	Hydrophilic surface: 110.957

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

MMs02198298
NANOSIN-ZINC01514665