MMsINC Database Search


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MMsINC code: MMs02618603

Type: Neutral
Formula: C₁₆H₁₃N₃O₄

SMILES:

O=C1N(C(=O)C2C1CC=CC2)c1c2c(ccc1)C(=O)NNC2=O

InChI:

InChI=1/C16H13N3O4/c20-13-10-6-3-7-11(12(10)14(21)18-17-13)19-15(22)8-4-1-2-5-9(8)16(19)23/h1-3,6-9H,4-5H2,(H,17,20)(H,18,21)/t8-,9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7263 kcal/mol

Physical Properties
Molecular Weight: 311.297 g/mol	logS: -2.50161	SlogP: 0.5304	Reactive groups: 0

Topological Properties
Globularity: 0.0932025	Sterimol/B1: 2.55069	Sterimol/B2: 3.40656	Sterimol/B3: 4.57825
Sterimol/B4: 7.18693	Sterimol/L: 14.1083

Surface and Volume Properties
Accessible surface: 481.821	Positive charged surface: 279.157	Negative charged surface: 202.664	Volume: 265.875
Hydrophobic surface: 254.239	Hydrophilic surface: 227.582

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.