MMsINC Database Search


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MMsINC code: MMs01936392

Type: Neutral
Formula: C₁₆H₁₅N₅O₂

SMILES:

O=C1N(N=Nc2c1cccc2)CCCC(=O)Nc1ncccc1

InChI:

InChI=1/C16H15N5O2/c22-15(18-14-8-3-4-10-17-14)9-5-11-21-16(23)12-6-1-2-7-13(12)19-20-21/h1-4,6-8,10H,5,9,11H2,(H,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2601 kcal/mol

Physical Properties
Molecular Weight: 309.329 g/mol	logS: -2.88796	SlogP: 2.955	Reactive groups: 0

Topological Properties
Globularity: 0.0431802	Sterimol/B1: 2.85651	Sterimol/B2: 3.31179	Sterimol/B3: 4.79948
Sterimol/B4: 5.47967	Sterimol/L: 18.7744

Surface and Volume Properties
Accessible surface: 567.351	Positive charged surface: 342.772	Negative charged surface: 224.58	Volume: 284.25
Hydrophobic surface: 474.671	Hydrophilic surface: 92.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.