MMsINC Database Search


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MMsINC code: MMs02121866

Type: Neutral
Formula: C₁₆H₁₂N₄O₃

SMILES:

O1c2c(NC(=O)C1(C)c1onc(n1)-c1ccncc1)cccc2

InChI:

InChI=1/C16H12N4O3/c1-16(14(21)18-11-4-2-3-5-12(11)22-16)15-19-13(20-23-15)10-6-8-17-9-7-10/h2-9H,1H3,(H,18,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4338 kcal/mol

Physical Properties
Molecular Weight: 308.297 g/mol	logS: -4.42201	SlogP: 2.6894	Reactive groups: 0

Topological Properties
Globularity: 0.0481266	Sterimol/B1: 2.06554	Sterimol/B2: 4.38139	Sterimol/B3: 4.68637
Sterimol/B4: 4.76554	Sterimol/L: 16.7539

Surface and Volume Properties
Accessible surface: 524.203	Positive charged surface: 321.166	Negative charged surface: 203.037	Volume: 271.5
Hydrophobic surface: 383.173	Hydrophilic surface: 141.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.