MMsINC Database Search


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MMsINC code: MMs01747472

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C\1N(C2CC2)C(=O)NC(=O)/C/1=C/c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H13N3O3/c20-14-12(15(21)19(10-5-6-10)16(22)18-14)7-9-8-17-13-4-2-1-3-11(9)13/h1-4,7-8,10,17H,5-6H2,(H,18,20,22)/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5201 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.54739	SlogP: 1.7921	Reactive groups: 0

Topological Properties
Globularity: 0.0703259	Sterimol/B1: 2.53291	Sterimol/B2: 4.49599	Sterimol/B3: 4.80336
Sterimol/B4: 5.42089	Sterimol/L: 14.2132

Surface and Volume Properties
Accessible surface: 498.155	Positive charged surface: 290.611	Negative charged surface: 203.226	Volume: 265.25
Hydrophobic surface: 298.338	Hydrophilic surface: 199.817

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.