MMsINC Database Search


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MMsINC code: MMs00315534

Type: Neutral
Formula: C₁₇H₁₄N₆O

SMILES:

O(C)c1ccccc1\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C17H14N6O/c1-24-14-9-5-2-6-11(14)10-18-22-17-20-16-15(21-23-17)12-7-3-4-8-13(12)19-16/h2-10H,1H3,(H2,19,20,22,23)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.747 kcal/mol

Physical Properties
Molecular Weight: 318.34 g/mol	logS: -5.42459	SlogP: 2.9607	Reactive groups: 0

Topological Properties
Globularity: 0.00183584	Sterimol/B1: 1.969	Sterimol/B2: 2.37298	Sterimol/B3: 2.37711
Sterimol/B4: 6.81861	Sterimol/L: 18.7228

Surface and Volume Properties
Accessible surface: 567.262	Positive charged surface: 362.46	Negative charged surface: 199.789	Volume: 295.375
Hydrophobic surface: 432.067	Hydrophilic surface: 135.195

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.