MMsINC Database Search


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MMsINC code: MMs00292929

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

[nH]1cc(c2c1cccc2)\C=N\Nc1ccccc1

InChI:

InChI=1/C15H13N3/c1-2-6-13(7-3-1)18-17-11-12-10-16-15-9-5-4-8-14(12)15/h1-11,16,18H/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1084 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -3.29681	SlogP: 3.6139	Reactive groups: 0

Topological Properties
Globularity: 1.72662e-06	Sterimol/B1: 2.10074	Sterimol/B2: 2.10738	Sterimol/B3: 3.48975
Sterimol/B4: 6.09217	Sterimol/L: 14.7675

Surface and Volume Properties
Accessible surface: 474.57	Positive charged surface: 257.648	Negative charged surface: 211.337	Volume: 239.75
Hydrophobic surface: 381.398	Hydrophilic surface: 93.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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.