MMsINC Database Search


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MMsINC code: MMs03126508

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

N(=Nc1c2c(ccc1)cccc2)c1ccc(N)cc1N

InChI:

InChI=1/C16H14N4/c17-12-8-9-16(14(18)10-12)20-19-15-7-3-5-11-4-1-2-6-13(11)15/h1-10H,17-18H2/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.77 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -4.59732	SlogP: 4.4196	Reactive groups: 0

Topological Properties
Globularity: 6.85619e-07	Sterimol/B1: 2.09863	Sterimol/B2: 2.10071	Sterimol/B3: 3.14899
Sterimol/B4: 6.91588	Sterimol/L: 15.5208

Surface and Volume Properties
Accessible surface: 501.471	Positive charged surface: 283.13	Negative charged surface: 207.27	Volume: 261.5
Hydrophobic surface: 389.855	Hydrophilic surface: 111.616

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.