MMsINC Database Search


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MMsINC code: MMs03322446

Type: Neutral
Formula: C₁₆H₁₂N₆O₂

SMILES:

O=C(Nc1ncccn1)c1ccc(cc1)C(=O)Nc1ncccn1

InChI:

InChI=1/C16H12N6O2/c23-13(21-15-17-7-1-8-18-15)11-3-5-12(6-4-11)14(24)22-16-19-9-2-10-20-16/h1-10H,(H,17,18,21,23)(H,19,20,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1946 kcal/mol

Physical Properties
Molecular Weight: 320.312 g/mol	logS: -4.33406	SlogP: 1.7712	Reactive groups: 0

Topological Properties
Globularity: 2.57022e-07	Sterimol/B1: 2.09777	Sterimol/B2: 2.10407	Sterimol/B3: 3.62258
Sterimol/B4: 4.7967	Sterimol/L: 20.3407

Surface and Volume Properties
Accessible surface: 557.238	Positive charged surface: 375.586	Negative charged surface: 181.652	Volume: 288.125
Hydrophobic surface: 409.785	Hydrophilic surface: 147.453

Pharmacophoric Properties
Hydrogen bond donors: 2	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.