MMsINC Database Search


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MMsINC code: MMs02109524

Type: Tautomer
Formula: C₁₇H₁₄N₄

SMILES:

[nH]1nc(cc1)-c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C17H14N4/c1-2-6-13(7-3-1)12-21-16-9-5-4-8-14(16)19-17(21)15-10-11-18-20-15/h1-11H,12H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7641 kcal/mol

Physical Properties
Molecular Weight: 274.327 g/mol	logS: -4.55699	SlogP: 3.7411	Reactive groups: 0

Topological Properties
Globularity: 0.11922	Sterimol/B1: 2.13103	Sterimol/B2: 2.37985	Sterimol/B3: 4.77511
Sterimol/B4: 8.97655	Sterimol/L: 12.6907

Surface and Volume Properties
Accessible surface: 493.488	Positive charged surface: 274.897	Negative charged surface: 218.591	Volume: 270.25
Hydrophobic surface: 390.991	Hydrophilic surface: 102.497

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs02109523
KEYORGANICS-ZINC01406602