MMsINC Database Search


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MMsINC code: MMs03077090

Type: Neutral
Formula: C₁₆H₁₆N₆O

SMILES:

O=C(C)c1ccc(NCc2nc3c(nc(nc3N)N)cc2)cc1

InChI:

InChI=1/C16H16N6O/c1-9(23)10-2-4-11(5-3-10)19-8-12-6-7-13-14(20-12)15(17)22-16(18)21-13/h2-7,19H,8H2,1H3,(H4,17,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0995 kcal/mol

Physical Properties
Molecular Weight: 308.345 g/mol	logS: -3.22939	SlogP: 2.2703	Reactive groups: 0

Topological Properties
Globularity: 0.0495383	Sterimol/B1: 2.2995	Sterimol/B2: 4.6142	Sterimol/B3: 4.73326
Sterimol/B4: 4.84136	Sterimol/L: 19.0342

Surface and Volume Properties
Accessible surface: 565.082	Positive charged surface: 369.079	Negative charged surface: 196.003	Volume: 288.125
Hydrophobic surface: 302.661	Hydrophilic surface: 262.421

Pharmacophoric Properties
Hydrogen bond donors: 3	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.