MMsINC Database Search


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MMsINC code: MMs02403159

Type: Tautomer
Formula: C₁₂H₁₀N₄

SMILES:

[nH]1c2ncnc(c2nc1)Cc1ccccc1

InChI:

InChI=1/C12H10N4/c1-2-4-9(5-3-1)6-10-11-12(15-7-13-10)16-8-14-11/h1-5,7-8H,6H2,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9851 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -3.42779	SlogP: 1.94367	Reactive groups: 0

Topological Properties
Globularity: 0.127336	Sterimol/B1: 2.097	Sterimol/B2: 3.74073	Sterimol/B3: 4.57015
Sterimol/B4: 5.53113	Sterimol/L: 11.6635

Surface and Volume Properties
Accessible surface: 409.972	Positive charged surface: 293.273	Negative charged surface: 116.699	Volume: 202.25
Hydrophobic surface: 314.344	Hydrophilic surface: 95.628

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs02403158
NCID-ZINC04772484