MMsINC Database Search


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MMsINC code: MMs03532760

Type: Ionized
Formula: C₁₆H₁₆N₃O₃-

SMILES:

O=C([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)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0979 kcal/mol

Physical Properties
Molecular Weight: 298.322 g/mol	logS: -2.19975	SlogP: 0.50837	Reactive groups: 1

Topological Properties
Globularity: 0.138483	Sterimol/B1: 2.3637	Sterimol/B2: 3.62258	Sterimol/B3: 3.63312
Sterimol/B4: 8.4864	Sterimol/L: 13.6588

Surface and Volume Properties
Accessible surface: 506.974	Positive charged surface: 312.864	Negative charged surface: 194.11	Volume: 284.25
Hydrophobic surface: 351.767	Hydrophilic surface: 155.207

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

search links for this molecule:

Parent related molecule:

MMs03532759
PUBCHEM-ZINC06080103