MMsINC Database Search


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MMsINC code: MMs02229872

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O(C(=O)C(NCC(NC(=O)c1ccccc1)C)=N)C

InChI:

InChI=1/C13H17N3O3/c1-9(8-15-11(14)13(18)19-2)16-12(17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H2,14,15)(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6533 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -2.63972	SlogP: 0.54477	Reactive groups: 0

Topological Properties
Globularity: 0.0813015	Sterimol/B1: 3.47535	Sterimol/B2: 3.57779	Sterimol/B3: 5.27631
Sterimol/B4: 5.53758	Sterimol/L: 14.9278

Surface and Volume Properties
Accessible surface: 514.079	Positive charged surface: 332.198	Negative charged surface: 181.881	Volume: 256.875
Hydrophobic surface: 361.36	Hydrophilic surface: 152.719

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