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MMsINC code: MMs01847928

Type: Neutral
Formula: C₁₈H₁₃N₅O

SMILES:

O(C)c1cc2c3ncnc(Nc4ccccc4C#N)c3[nH]c2cc1

InChI:

InChI=1/C18H13N5O/c1-24-12-6-7-15-13(8-12)16-17(22-15)18(21-10-20-16)23-14-5-3-2-4-11(14)9-19/h2-8,10,22H,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5984 kcal/mol

Physical Properties
Molecular Weight: 315.336 g/mol	logS: -4.72601	SlogP: 3.73498	Reactive groups: 0

Topological Properties
Globularity: 0.0101332	Sterimol/B1: 2.61585	Sterimol/B2: 2.94556	Sterimol/B3: 5.06965
Sterimol/B4: 5.61472	Sterimol/L: 18.3036

Surface and Volume Properties
Accessible surface: 559.099	Positive charged surface: 343.151	Negative charged surface: 210.002	Volume: 294.5
Hydrophobic surface: 390.256	Hydrophilic surface: 168.843

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.