MMsINC Database Search


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MMsINC code: MMs03430999

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O(C)c1cc2CCc3nc4nc(nc(N)c4cc3-c2cc1)N

InChI:

InChI=1/C16H15N5O/c1-22-9-3-4-10-8(6-9)2-5-13-11(10)7-12-14(17)20-16(18)21-15(12)19-13/h3-4,6-7H,2,5H2,1H3,(H4,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2502 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -5.31668	SlogP: 1.96334	Reactive groups: 0

Topological Properties
Globularity: 0.0143968	Sterimol/B1: 2.81165	Sterimol/B2: 3.11359	Sterimol/B3: 3.50518
Sterimol/B4: 6.64489	Sterimol/L: 16.8661

Surface and Volume Properties
Accessible surface: 519.579	Positive charged surface: 359.298	Negative charged surface: 144.718	Volume: 271
Hydrophobic surface: 302.702	Hydrophilic surface: 216.877

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.