MMsINC Database Search


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MMsINC code: MMs03077139

Type: Neutral
Formula: C₁₆H₁₈N₆O

SMILES:

O(C)c1cc(NCc2cnc3nc(nc(N)c3c2C)N)ccc1

InChI:

InChI=1/C16H18N6O/c1-9-10(7-19-11-4-3-5-12(6-11)23-2)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)=68.2434 kcal/mol

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

Topological Properties
Globularity: 0.0699748	Sterimol/B1: 2.5418	Sterimol/B2: 3.25142	Sterimol/B3: 4.81547
Sterimol/B4: 5.77206	Sterimol/L: 17.881

Surface and Volume Properties
Accessible surface: 554.407	Positive charged surface: 398.073	Negative charged surface: 150.083	Volume: 293.25
Hydrophobic surface: 333.27	Hydrophilic surface: 221.137

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.