MMsINC Database Search


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MMsINC code: MMs01899283

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

o1c2c(nc1N\C(=N\C(=O)Cc1ccccc1)\N)cccc2

InChI:

InChI=1/C16H14N4O2/c17-15(19-14(21)10-11-6-2-1-3-7-11)20-16-18-12-8-4-5-9-13(12)22-16/h1-9H,10H2,(H3,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4068 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -5.07738	SlogP: 2.32367	Reactive groups: 0

Topological Properties
Globularity: 0.0428015	Sterimol/B1: 3.61261	Sterimol/B2: 3.65294	Sterimol/B3: 3.98758
Sterimol/B4: 6.21338	Sterimol/L: 17.2896

Surface and Volume Properties
Accessible surface: 549.491	Positive charged surface: 345.361	Negative charged surface: 204.13	Volume: 274.625
Hydrophobic surface: 392.389	Hydrophilic surface: 157.102

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.