MMsINC Database Search


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MMsINC code: MMs03532759

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

OC(=O)C(NC(=O)NCc1cccnc1)Cc1ccccc1

InChI:

InChI=1/C16H17N3O3/c20-15(21)14(9-12-5-2-1-3-6-12)19-16(22)18-11-13-7-4-8-17-10-13/h1-8,10,14H,9,11H2,(H,20,21)(H2,18,19,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.1167 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -1.9393	SlogP: 1.84307	Reactive groups: 1

Topological Properties
Globularity: 0.0765022	Sterimol/B1: 2.53687	Sterimol/B2: 3.4342	Sterimol/B3: 3.57098
Sterimol/B4: 9.28523	Sterimol/L: 14.6043

Surface and Volume Properties
Accessible surface: 559.334	Positive charged surface: 353.997	Negative charged surface: 205.338	Volume: 286.375
Hydrophobic surface: 403.765	Hydrophilic surface: 155.569

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

MMs03532760
PUBCHEM-ZINC06080103