MMsINC Database Search


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MMsINC code: MMs00549166

Type: Neutral
Formula: C₁₇H₁₄N₆O

SMILES:

O(C)c1cc(ccc1)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C17H14N6O/c1-24-12-6-4-5-11(9-12)10-18-22-17-20-16-15(21-23-17)13-7-2-3-8-14(13)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)=98.5846 kcal/mol

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

Topological Properties
Globularity: 0.0013746	Sterimol/B1: 2.37471	Sterimol/B2: 2.37539	Sterimol/B3: 4.04536
Sterimol/B4: 4.20056	Sterimol/L: 21.0785

Surface and Volume Properties
Accessible surface: 579.558	Positive charged surface: 359.344	Negative charged surface: 214.3	Volume: 298.75
Hydrophobic surface: 425.733	Hydrophilic surface: 153.825

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.