MMsINC Database Search


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MMsINC code: MMs02817406

Type: Neutral
Formula: C₁₆H₁₈N₆O

SMILES:

O(C)c1ccc(NCc2cnc3nc(nc(N)c3c2C)N)cc1

InChI:

InChI=1/C16H18N6O/c1-9-10(7-19-11-3-5-12(23-2)6-4-11)8-20-15-13(9)14(17)21-16(18)22-15/h3-6,8,19H,7H2,1-2H3,(H4,17,18,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0524 kcal/mol

Physical Properties
Molecular Weight: 310.361 g/mol	logS: -4.55676	SlogP: 2.38472	Reactive groups: 0

Topological Properties
Globularity: 0.0529715	Sterimol/B1: 2.52629	Sterimol/B2: 2.85002	Sterimol/B3: 4.83669
Sterimol/B4: 6.1008	Sterimol/L: 18.9547

Surface and Volume Properties
Accessible surface: 554.323	Positive charged surface: 396.787	Negative charged surface: 151.284	Volume: 291.25
Hydrophobic surface: 332.317	Hydrophilic surface: 222.006

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.