MMsINC Database Search


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MMsINC code: MMs03027726

Type: Neutral
Formula: C₁₅H₁₅N₅O

SMILES:

O(C)c1ccc(cc1)Cc1cc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C15H15N5O/c1-21-11-4-2-9(3-5-11)6-10-7-12-13(16)19-15(17)20-14(12)18-8-10/h2-5,7-8H,6H2,1H3,(H4,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5256 kcal/mol

Physical Properties
Molecular Weight: 281.319 g/mol	logS: -4.32141	SlogP: 1.78857	Reactive groups: 0

Topological Properties
Globularity: 0.120311	Sterimol/B1: 2.49278	Sterimol/B2: 2.56975	Sterimol/B3: 5.16341
Sterimol/B4: 6.46286	Sterimol/L: 15.6002

Surface and Volume Properties
Accessible surface: 520.668	Positive charged surface: 369.044	Negative charged surface: 145.624	Volume: 265.75
Hydrophobic surface: 302.35	Hydrophilic surface: 218.318

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.