MMsINC Database Search


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MMsINC code: MMs03144683

Type: Ionized
Formula: C₁₂H₁₆N₃O₃-

SMILES:

O=C([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)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.78129 kcal/mol

Physical Properties
Molecular Weight: 250.278 g/mol	logS: -1.10113	SlogP: -0.0783	Reactive groups: 1

Topological Properties
Globularity: 0.0769915	Sterimol/B1: 3.08977	Sterimol/B2: 3.77268	Sterimol/B3: 4.00248
Sterimol/B4: 4.80793	Sterimol/L: 15.0746

Surface and Volume Properties
Accessible surface: 491.28	Positive charged surface: 320.54	Negative charged surface: 170.739	Volume: 243
Hydrophobic surface: 305.979	Hydrophilic surface: 185.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03144682
PUBCHEM-ZINC04641716