MMsINC Database Search


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MMsINC code: MMs03317272

Type: Neutral
Formula: C₁₅H₁₃N₅

SMILES:

n1nnn(c1\C=C\Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C15H13N5/c1-3-7-13(8-4-1)16-12-11-15-17-18-19-20(15)14-9-5-2-6-10-14/h1-12,16H/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8091 kcal/mol

Physical Properties
Molecular Weight: 263.304 g/mol	logS: -2.72208	SlogP: 2.7451	Reactive groups: 0

Topological Properties
Globularity: 0.0134369	Sterimol/B1: 2.62415	Sterimol/B2: 2.89061	Sterimol/B3: 4.09717
Sterimol/B4: 5.55709	Sterimol/L: 16.4367

Surface and Volume Properties
Accessible surface: 509.16	Positive charged surface: 224.507	Negative charged surface: 251.06	Volume: 256.5
Hydrophobic surface: 451.628	Hydrophilic surface: 57.532

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