MMsINC Database Search


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MMsINC code: MMs01229275

Type: Neutral
Formula: C₁₅H₁₁N₅O

SMILES:

O=C1N=C(Nc2c1cccc2)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H11N5O/c21-13-9-5-1-2-6-10(9)16-15(19-13)20-14-17-11-7-3-4-8-12(11)18-14/h1-8H,(H3,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6244 kcal/mol

Physical Properties
Molecular Weight: 277.287 g/mol	logS: -4.87797	SlogP: 2.5967	Reactive groups: 0

Topological Properties
Globularity: 0.000458081	Sterimol/B1: 2.1214	Sterimol/B2: 2.25622	Sterimol/B3: 3.29807
Sterimol/B4: 5.0094	Sterimol/L: 16.5034

Surface and Volume Properties
Accessible surface: 495.583	Positive charged surface: 292.893	Negative charged surface: 202.689	Volume: 251.625
Hydrophobic surface: 341.243	Hydrophilic surface: 154.34

Pharmacophoric Properties
Hydrogen bond donors: 4	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.