MMsINC Database Search


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MMsINC code: MMs00619504

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(N)c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H13N3O/c17-16(20)14-11-19(13-9-5-2-6-10-13)18-15(14)12-7-3-1-4-8-12/h1-11H,(H2,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8067 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -4.18609	SlogP: 2.6382	Reactive groups: 0

Topological Properties
Globularity: 0.0173185	Sterimol/B1: 2.68777	Sterimol/B2: 2.74854	Sterimol/B3: 3.161
Sterimol/B4: 7.39828	Sterimol/L: 15.1856

Surface and Volume Properties
Accessible surface: 495.546	Positive charged surface: 259.21	Negative charged surface: 236.335	Volume: 256.875
Hydrophobic surface: 375.537	Hydrophilic surface: 120.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.