MMsINC Database Search


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MMsINC code: MMs00851611

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3NCc2cccnc2)cc1

InChI:

InChI=1/C18H16N6O/c1-25-15-6-4-14(5-7-15)24-18-16(11-23-24)17(21-12-22-18)20-10-13-3-2-8-19-9-13/h2-9,11-12H,10H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1356 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -3.72069	SlogP: 3.0976	Reactive groups: 0

Topological Properties
Globularity: 0.02545	Sterimol/B1: 3.37689	Sterimol/B2: 3.66218	Sterimol/B3: 4.18454
Sterimol/B4: 4.86581	Sterimol/L: 20.4418

Surface and Volume Properties
Accessible surface: 606.109	Positive charged surface: 443.466	Negative charged surface: 156.985	Volume: 318
Hydrophobic surface: 496.043	Hydrophilic surface: 110.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.