MMsINC Database Search


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MMsINC code: MMs00504190

Type: Tautomer
Formula: C₁₂H₁₀N₄

SMILES:

n1c2n(cc1-c1ccc(N)cc1)C=CC=N2

InChI:

InChI=1/C12H10N4/c13-10-4-2-9(3-5-10)11-8-16-7-1-6-14-12(16)15-11/h1-8H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8348 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -3.17916	SlogP: 2.3189	Reactive groups: 0

Topological Properties
Globularity: 3.88532e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10296	Sterimol/B3: 3.31892
Sterimol/B4: 4.0494	Sterimol/L: 14.5009

Surface and Volume Properties
Accessible surface: 422.167	Positive charged surface: 253.242	Negative charged surface: 168.925	Volume: 203.125
Hydrophobic surface: 271.307	Hydrophilic surface: 150.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00504189
CHEMBLOCK-ZINC00337762