MMsINC Database Search


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MMsINC code: MMs01075795

Type: Neutral
Formula: C₁₄H₇N₃O

SMILES:

O=C1N(c2c(cccc2)C1=C(C#N)C#N)CC#C

InChI:

InChI=1/C14H7N3O/c1-2-7-17-12-6-4-3-5-11(12)13(14(17)18)10(8-15)9-16/h1,3-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2813 kcal/mol

Physical Properties
Molecular Weight: 233.23 g/mol	logS: -3.80177	SlogP: 1.46718	Reactive groups: 0

Topological Properties
Globularity: 0.103138	Sterimol/B1: 2.38746	Sterimol/B2: 4.3664	Sterimol/B3: 5.29807
Sterimol/B4: 6.45233	Sterimol/L: 12.3445

Surface and Volume Properties
Accessible surface: 445.504	Positive charged surface: 195.829	Negative charged surface: 249.675	Volume: 223.75
Hydrophobic surface: 257.702	Hydrophilic surface: 187.802

Pharmacophoric Properties
Hydrogen bond donors: 0	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.