MMsINC Database Search


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MMsINC code: MMs03144682

Type: Neutral
Formula: C₁₂H₁₇N₃O₃

SMILES:

OC(=O)C(NC(=O)NCc1cccnc1)C(C)C

InChI:

InChI=1/C12H17N3O3/c1-8(2)10(11(16)17)15-12(18)14-7-9-4-3-5-13-6-9/h3-6,8,10H,7H2,1-2H3,(H,16,17)(H2,14,15,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2702 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -0.84068	SlogP: 1.2564	Reactive groups: 1

Topological Properties
Globularity: 0.0602472	Sterimol/B1: 3.16915	Sterimol/B2: 3.46041	Sterimol/B3: 3.62737
Sterimol/B4: 5.23393	Sterimol/L: 15.0488

Surface and Volume Properties
Accessible surface: 481.205	Positive charged surface: 342.685	Negative charged surface: 138.52	Volume: 241.125
Hydrophobic surface: 292.929	Hydrophilic surface: 188.276

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03144683
PUBCHEM-ZINC04641716