MMsINC Database Search


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MMsINC code: MMs00478383

Type: Neutral
Formula: C₁₆H₁₄N₆O₂

SMILES:

O=C(Nc1ccc(cc1)C)c1ccccc1NC(=O)c1[nH]nnn1

InChI:

InChI=1/C16H14N6O2/c1-10-6-8-11(9-7-10)17-15(23)12-4-2-3-5-13(12)18-16(24)14-19-21-22-20-14/h2-9H,1H3,(H,17,23)(H,18,24)(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.495 kcal/mol

Physical Properties
Molecular Weight: 322.328 g/mol	logS: -3.58118	SlogP: 2.01272	Reactive groups: 0

Topological Properties
Globularity: 0.0243019	Sterimol/B1: 2.69413	Sterimol/B2: 2.91	Sterimol/B3: 5.14928
Sterimol/B4: 7.65074	Sterimol/L: 15.1669

Surface and Volume Properties
Accessible surface: 565.742	Positive charged surface: 288.627	Negative charged surface: 243.385	Volume: 288.5
Hydrophobic surface: 418.295	Hydrophilic surface: 147.447

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.