MMsINC Database Search


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MMsINC code: MMs00636125

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O(CC)c1cc2c3nc4c(nc3[nH]c2cc1)cccc4

InChI:

InChI=1/C16H13N3O/c1-2-20-10-7-8-12-11(9-10)15-16(18-12)19-14-6-4-3-5-13(14)17-15/h3-9H,2H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.632 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.87667	SlogP: 3.663	Reactive groups: 0

Topological Properties
Globularity: 0.00546773	Sterimol/B1: 2.375	Sterimol/B2: 2.37606	Sterimol/B3: 2.86976
Sterimol/B4: 6.22587	Sterimol/L: 17.1341

Surface and Volume Properties
Accessible surface: 499.087	Positive charged surface: 308.505	Negative charged surface: 185.046	Volume: 253.875
Hydrophobic surface: 394.507	Hydrophilic surface: 104.58

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.