MMsINC Database Search


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MMsINC code: MMs02128753

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O(CC)c1nc(N)c(C#N)c(-c2cc(ccc2)C)c1C#N

InChI:

InChI=1/C16H14N4O/c1-3-21-16-13(9-18)14(12(8-17)15(19)20-16)11-6-4-5-10(2)7-11/h4-7H,3H2,1-2H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0258 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -4.44989	SlogP: 2.78129	Reactive groups: 0

Topological Properties
Globularity: 0.0849591	Sterimol/B1: 3.46247	Sterimol/B2: 3.61831	Sterimol/B3: 4.329
Sterimol/B4: 6.8261	Sterimol/L: 15.0961

Surface and Volume Properties
Accessible surface: 531.603	Positive charged surface: 333.099	Negative charged surface: 197.382	Volume: 274.125
Hydrophobic surface: 306.939	Hydrophilic surface: 224.664

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.