MMsINC Database Search


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MMsINC code: MMs03451360

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O1N=C(CC1CNC(O)=O)c1ccc(cc1)-c1ccncc1

InChI:

InChI=1/C16H15N3O3/c20-16(21)18-10-14-9-15(19-22-14)13-3-1-11(2-4-13)12-5-7-17-8-6-12/h1-8,14,18H,9-10H2,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6012 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.9534	SlogP: 2.5092	Reactive groups: 0

Topological Properties
Globularity: 0.00998001	Sterimol/B1: 2.59278	Sterimol/B2: 2.74289	Sterimol/B3: 3.20187
Sterimol/B4: 5.19573	Sterimol/L: 19.4336

Surface and Volume Properties
Accessible surface: 539.237	Positive charged surface: 331.674	Negative charged surface: 196.491	Volume: 277.25
Hydrophobic surface: 355.644	Hydrophilic surface: 183.593

Pharmacophoric Properties
Hydrogen bond donors: 3	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.