MMsINC Database Search


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MMsINC code: MMs01513576

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

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

InChI:

InChI=1/C15H13N3O/c1-2-7-17-15(19)11(9-16)8-12-10-18-14-6-4-3-5-13(12)14/h2-6,8,10,18H,1,7H2,(H,17,19)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0036 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.20992	SlogP: 2.37708	Reactive groups: 0

Topological Properties
Globularity: 0.0142061	Sterimol/B1: 2.097	Sterimol/B2: 3.64672	Sterimol/B3: 4.06096
Sterimol/B4: 4.69758	Sterimol/L: 17.1653

Surface and Volume Properties
Accessible surface: 500.5	Positive charged surface: 259.269	Negative charged surface: 236.131	Volume: 247.5
Hydrophobic surface: 297.634	Hydrophilic surface: 202.866

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.