MMsINC Database Search


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MMsINC code: MMs01113351

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C(NC(C)C)\C(=C\c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C15H15N3O/c1-10(2)18-15(19)11(8-16)7-12-9-17-14-6-4-3-5-13(12)14/h3-7,9-10,17H,1-2H3,(H,18,19)/b11-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7937 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.36811	SlogP: 2.59948	Reactive groups: 0

Topological Properties
Globularity: 0.105671	Sterimol/B1: 1.98975	Sterimol/B2: 2.89131	Sterimol/B3: 5.34435
Sterimol/B4: 7.06266	Sterimol/L: 14.2474

Surface and Volume Properties
Accessible surface: 502.649	Positive charged surface: 295.449	Negative charged surface: 202.172	Volume: 252.5
Hydrophobic surface: 332.441	Hydrophilic surface: 170.208

Pharmacophoric Properties
Hydrogen bond donors: 2	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.