MMsINC Database Search


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MMsINC code: MMs00094550

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(NCc1cccnc1)\C(=C/c1ccccc1)\C#N

InChI:

InChI=1/C16H13N3O/c17-10-15(9-13-5-2-1-3-6-13)16(20)19-12-14-7-4-8-18-11-14/h1-9,11H,12H2,(H,19,20)/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5923 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -2.93355	SlogP: 2.57138	Reactive groups: 0

Topological Properties
Globularity: 0.0672292	Sterimol/B1: 2.41486	Sterimol/B2: 3.30976	Sterimol/B3: 3.75462
Sterimol/B4: 7.55676	Sterimol/L: 15.8422

Surface and Volume Properties
Accessible surface: 513.797	Positive charged surface: 314.272	Negative charged surface: 199.525	Volume: 262.625
Hydrophobic surface: 399.149	Hydrophilic surface: 114.648

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.