MMsINC Database Search


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MMsINC code: MMs00553214

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

O(C)c1cc(ccc1)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3C

InChI:

InChI=1/C18H16N6O/c1-11-5-3-8-14-15(11)20-17-16(14)22-24-18(21-17)23-19-10-12-6-4-7-13(9-12)25-2/h3-10H,1-2H3,(H2,20,21,23,24)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.096 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -5.58506	SlogP: 3.26912	Reactive groups: 0

Topological Properties
Globularity: 0.00236337	Sterimol/B1: 2.31835	Sterimol/B2: 2.38037	Sterimol/B3: 2.51256
Sterimol/B4: 6.10766	Sterimol/L: 21.0565

Surface and Volume Properties
Accessible surface: 606.508	Positive charged surface: 382.411	Negative charged surface: 218.284	Volume: 312.75
Hydrophobic surface: 459.725	Hydrophilic surface: 146.783

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.