MMsINC Database Search


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MMsINC code: MMs00179730

Type: Neutral
Formula: C₁₄H₁₇N₃O₃

SMILES:

O(CC(O)Cn1ccnc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H17N3O3/c1-11(18)16-12-2-4-14(5-3-12)20-9-13(19)8-17-7-6-15-10-17/h2-7,10,13,19H,8-9H2,1H3,(H,16,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6137 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -1.73474	SlogP: 1.5478	Reactive groups: 0

Topological Properties
Globularity: 0.0340016	Sterimol/B1: 3.5448	Sterimol/B2: 3.61298	Sterimol/B3: 3.67221
Sterimol/B4: 4.16148	Sterimol/L: 18.8842

Surface and Volume Properties
Accessible surface: 529.804	Positive charged surface: 365.558	Negative charged surface: 164.246	Volume: 264.875
Hydrophobic surface: 402.202	Hydrophilic surface: 127.602

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.