MMsINC Database Search


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MMsINC code: MMs00399333

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(N)C(NC(=O)CNC(=O)C)Cc1ccccc1

InChI:

InChI=1/C13H17N3O3/c1-9(17)15-8-12(18)16-11(13(14)19)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H2,14,19)(H,15,17)(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4747 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -2.05097	SlogP: -0.66473	Reactive groups: 0

Topological Properties
Globularity: 0.106523	Sterimol/B1: 2.90692	Sterimol/B2: 4.21509	Sterimol/B3: 5.09787
Sterimol/B4: 6.66489	Sterimol/L: 13.433

Surface and Volume Properties
Accessible surface: 507.333	Positive charged surface: 311.598	Negative charged surface: 195.735	Volume: 253.125
Hydrophobic surface: 319.873	Hydrophilic surface: 187.46

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.