MMsINC Database Search


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MMsINC code: MMs02671604

Type: Neutral
Formula: C₁₆H₁₈N₄O₃

SMILES:

O(C(=O)c1c2nc3c(nc2n(C(CC)CO)c1N)cccc3)C

InChI:

InChI=1/C16H18N4O3/c1-3-9(8-21)20-14(17)12(16(22)23-2)13-15(20)19-11-7-5-4-6-10(11)18-13/h4-7,9,21H,3,8,17H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3046 kcal/mol

Physical Properties
Molecular Weight: 314.345 g/mol	logS: -3.28672	SlogP: 1.9922	Reactive groups: 0

Topological Properties
Globularity: 0.11125	Sterimol/B1: 2.49561	Sterimol/B2: 2.67983	Sterimol/B3: 5.6583
Sterimol/B4: 9.86794	Sterimol/L: 13.819

Surface and Volume Properties
Accessible surface: 561.25	Positive charged surface: 376.152	Negative charged surface: 185.099	Volume: 291.375
Hydrophobic surface: 374.356	Hydrophilic surface: 186.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.