MMsINC Database Search


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MMsINC code: MMs02934433

Type: Neutral
Formula: C₁₂H₁₃N₃O

SMILES:

O=C(N)C(C(Nc1ccc(cc1)C)=C)C#N

InChI:

InChI=1/C12H13N3O/c1-8-3-5-10(6-4-8)15-9(2)11(7-13)12(14)16/h3-6,11,15H,2H2,1H3,(H2,14,16)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0914 kcal/mol

Physical Properties
Molecular Weight: 215.256 g/mol	logS: -2.62945	SlogP: 1.5457	Reactive groups: 1

Topological Properties
Globularity: 0.058227	Sterimol/B1: 3.09043	Sterimol/B2: 3.81132	Sterimol/B3: 3.82558
Sterimol/B4: 4.53859	Sterimol/L: 13.7562

Surface and Volume Properties
Accessible surface: 442.078	Positive charged surface: 248.212	Negative charged surface: 193.867	Volume: 214.625
Hydrophobic surface: 243.626	Hydrophilic surface: 198.452

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.