MMsINC Database Search


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MMsINC code: MMs01227196

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1nc(ccc1)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C16H13N3O/c1-11-5-4-8-15(17-11)19-16(20)14-10-9-12-6-2-3-7-13(12)18-14/h2-10H,1H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4791 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.46284	SlogP: 3.19052	Reactive groups: 0

Topological Properties
Globularity: 0.00310902	Sterimol/B1: 2.16648	Sterimol/B2: 2.51129	Sterimol/B3: 2.76766
Sterimol/B4: 6.11913	Sterimol/L: 16.1382

Surface and Volume Properties
Accessible surface: 503.5	Positive charged surface: 289.504	Negative charged surface: 208.755	Volume: 255.375
Hydrophobic surface: 427.615	Hydrophilic surface: 75.885

Pharmacophoric Properties
Hydrogen bond donors: 1	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.