MMsINC Database Search


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MMsINC code: MMs00203142

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

OC(=O)c1ccc(NC(=O)Cn2c3c(nc2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3755 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.66442	SlogP: 2.6396	Reactive groups: 0

Topological Properties
Globularity: 0.060186	Sterimol/B1: 2.37062	Sterimol/B2: 3.30435	Sterimol/B3: 3.78879
Sterimol/B4: 6.40784	Sterimol/L: 15.8854

Surface and Volume Properties
Accessible surface: 521.441	Positive charged surface: 310.77	Negative charged surface: 210.67	Volume: 270.625
Hydrophobic surface: 360.195	Hydrophilic surface: 161.246

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs00203143
ASINEX-ZINC00874367