MMsINC Database Search


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MMsINC code: MMs02139793

Type: Neutral
Formula: C₁₉H₁₃N₅O

SMILES:

O1C(=C(C#N)C(C(C#N)=C1N)c1ccc(cc1)C#N)c1n(ccc1)C

InChI:

InChI=1/C19H13N5O/c1-24-8-2-3-16(24)18-14(10-21)17(15(11-22)19(23)25-18)13-6-4-12(9-20)5-7-13/h2-8,17H,23H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4667 kcal/mol

Physical Properties
Molecular Weight: 327.347 g/mol	logS: -4.05734	SlogP: 2.99855	Reactive groups: 0

Topological Properties
Globularity: 0.136101	Sterimol/B1: 4.15884	Sterimol/B2: 4.16575	Sterimol/B3: 5.20409
Sterimol/B4: 6.00535	Sterimol/L: 15.4023

Surface and Volume Properties
Accessible surface: 563.536	Positive charged surface: 304.177	Negative charged surface: 259.359	Volume: 310.75
Hydrophobic surface: 294.271	Hydrophilic surface: 269.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.