MMsINC Database Search


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MMsINC code: MMs00165645

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

[nH]1c2c(nc1-c1ncccc1)cc(N)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.11 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -2.92178	SlogP: 2.2071	Reactive groups: 0

Topological Properties
Globularity: 1.56045e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09935	Sterimol/B3: 2.43741
Sterimol/B4: 5.49934	Sterimol/L: 14.6279

Surface and Volume Properties
Accessible surface: 422.02	Positive charged surface: 271.684	Negative charged surface: 150.336	Volume: 203.5
Hydrophobic surface: 307.412	Hydrophilic surface: 114.608

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules

MMs00165646
ASINEX-ZINC00793081