MMsINC Database Search


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MMsINC code: MMs02467256

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

N1C(C=C(N=C1N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H15N3/c17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-11,14H,(H3,17,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4466 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -4.0611	SlogP: 2.7822	Reactive groups: 0

Topological Properties
Globularity: 0.157121	Sterimol/B1: 2.61713	Sterimol/B2: 3.0622	Sterimol/B3: 5.4666
Sterimol/B4: 6.62319	Sterimol/L: 13.5358

Surface and Volume Properties
Accessible surface: 487.094	Positive charged surface: 292.215	Negative charged surface: 194.879	Volume: 251.875
Hydrophobic surface: 380.705	Hydrophilic surface: 106.389

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.