MMsINC Database Search


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MMsINC code: MMs00121794

Type: Neutral
Formula: C₁₄H₁₈N₄O

SMILES:

O(C(C)C)c1ccc(cc1)Cc1cnc(nc1N)N

InChI:

InChI=1/C14H18N4O/c1-9(2)19-12-5-3-10(4-6-12)7-11-8-17-14(16)18-13(11)15/h3-6,8-9H,7H2,1-2H3,(H4,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4836 kcal/mol

Physical Properties
Molecular Weight: 258.325 g/mol	logS: -3.15023	SlogP: 2.01897	Reactive groups: 0

Topological Properties
Globularity: 0.120741	Sterimol/B1: 3.04766	Sterimol/B2: 4.06084	Sterimol/B3: 4.28067
Sterimol/B4: 4.63	Sterimol/L: 14.6268

Surface and Volume Properties
Accessible surface: 500.542	Positive charged surface: 356.622	Negative charged surface: 143.92	Volume: 257.875
Hydrophobic surface: 288.511	Hydrophilic surface: 212.031

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.