MMsINC Database Search


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MMsINC code: MMs02685027

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(Nc1cc(ccc1)C)\C(=C/c1cccnc1)\C#N

InChI:

InChI=1/C16H13N3O/c1-12-4-2-6-15(8-12)19-16(20)14(10-17)9-13-5-3-7-18-11-13/h2-9,11H,1H3,(H,19,20)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4094 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -3.46343	SlogP: 2.9357	Reactive groups: 0

Topological Properties
Globularity: 0.0259639	Sterimol/B1: 2.56211	Sterimol/B2: 3.19348	Sterimol/B3: 3.34628
Sterimol/B4: 5.46192	Sterimol/L: 17.0862

Surface and Volume Properties
Accessible surface: 505.596	Positive charged surface: 304.122	Negative charged surface: 201.474	Volume: 259.375
Hydrophobic surface: 398.159	Hydrophilic surface: 107.437

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.