MMsINC Database Search


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MMsINC code: MMs02374351

Type: Neutral
Formula: C₁₇H₁₁N₃O

SMILES:

O=C1Nc2c(-c3[nH]c4c(cc(cc4)C#N)c3C1)cccc2

InChI:

InChI=1/C17H11N3O/c18-9-10-5-6-15-12(7-10)13-8-16(21)19-14-4-2-1-3-11(14)17(13)20-15/h1-7,20H,8H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3636 kcal/mol

Physical Properties
Molecular Weight: 273.295 g/mol	logS: -4.80685	SlogP: 3.20115	Reactive groups: 0

Topological Properties
Globularity: 0.0407812	Sterimol/B1: 2.54509	Sterimol/B2: 2.69004	Sterimol/B3: 3.42103
Sterimol/B4: 6.92679	Sterimol/L: 15.5579

Surface and Volume Properties
Accessible surface: 480.31	Positive charged surface: 251.229	Negative charged surface: 224.119	Volume: 256.75
Hydrophobic surface: 313.798	Hydrophilic surface: 166.512

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.