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MMsINC code: MMs02210691

Type: Neutral
Formula: C₁₉H₁₆N₆O

SMILES:

O(CC=C)c1ccc(cc1)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C19H16N6O/c1-2-11-26-14-9-7-13(8-10-14)12-20-24-19-22-18-17(23-25-19)15-5-3-4-6-16(15)21-18/h2-10,12H,1,11H2,(H2,21,22,24,25)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.137 kcal/mol

Physical Properties
Molecular Weight: 344.378 g/mol	logS: -5.92082	SlogP: 3.5169	Reactive groups: 0

Topological Properties
Globularity: 0.00336493	Sterimol/B1: 2.1294	Sterimol/B2: 2.33071	Sterimol/B3: 3.09014
Sterimol/B4: 7.85272	Sterimol/L: 21.7348

Surface and Volume Properties
Accessible surface: 642.75	Positive charged surface: 369.656	Negative charged surface: 267.441	Volume: 326.375
Hydrophobic surface: 428.154	Hydrophilic surface: 214.596

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.