MMsINC Database Search


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MMsINC code: MMs00486675

Type: Neutral
Formula: C₁₈H₁₃N₃O

SMILES:

O1c2cc(C#N)c(cc2N2c3c(CCC2C)cccc13)C#N

InChI:

InChI=1/C18H13N3O/c1-11-5-6-12-3-2-4-16-18(12)21(11)15-7-13(9-19)14(10-20)8-17(15)22-16/h2-4,7-8,11H,5-6H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2571 kcal/mol

Physical Properties
Molecular Weight: 287.322 g/mol	logS: -5.09981	SlogP: 4.00844	Reactive groups: 0

Topological Properties
Globularity: 0.0703713	Sterimol/B1: 2.15108	Sterimol/B2: 2.5355	Sterimol/B3: 4.85178
Sterimol/B4: 7.65533	Sterimol/L: 14.2097

Surface and Volume Properties
Accessible surface: 500.956	Positive charged surface: 281.74	Negative charged surface: 219.216	Volume: 274.75
Hydrophobic surface: 336.985	Hydrophilic surface: 163.971

Pharmacophoric Properties
Hydrogen bond donors: 0	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.