MMsINC Database Search


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MMsINC code: MMs03264140

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

n1c2c(ccc(N)c2)c(N)c2c1cc(N)cc2

InChI:

InChI=1/C13H12N4/c14-7-1-3-9-11(5-7)17-12-6-8(15)2-4-10(12)13(9)16/h1-6H,14-15H2,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7929 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -2.98274	SlogP: 2.1346	Reactive groups: 0

Topological Properties
Globularity: 1.41478e-07	Sterimol/B1: 2.09754	Sterimol/B2: 2.09795	Sterimol/B3: 4.12516
Sterimol/B4: 4.66041	Sterimol/L: 13.8423

Surface and Volume Properties
Accessible surface: 418.683	Positive charged surface: 263.192	Negative charged surface: 144.42	Volume: 214.375
Hydrophobic surface: 228.899	Hydrophilic surface: 189.784

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: no related molecules available.