MMsINC Database Search


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MMsINC code: MMs01233053

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C1N2c3c(cccc3C(CC2(C)C)C)C1=C(C#N)C#N

InChI:

InChI=1/C17H15N3O/c1-10-7-17(2,3)20-15-12(10)5-4-6-13(15)14(16(20)21)11(8-18)9-19/h4-6,10H,7H2,1-3H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5969 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.4384	SlogP: 3.11977	Reactive groups: 0

Topological Properties
Globularity: 0.108172	Sterimol/B1: 2.82091	Sterimol/B2: 3.9056	Sterimol/B3: 4.05465
Sterimol/B4: 6.76167	Sterimol/L: 12.8301

Surface and Volume Properties
Accessible surface: 476.713	Positive charged surface: 265.098	Negative charged surface: 211.616	Volume: 273.25
Hydrophobic surface: 268.287	Hydrophilic surface: 208.426

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.