MMsINC Database Search


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MMsINC code: MMs01231895

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

OCC(Cc1ccccc1)(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H15N3O/c18-11-17(12-21,10-13-6-2-1-3-7-13)16-19-14-8-4-5-9-15(14)20-16/h1-9,21H,10,12H2,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4935 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.42475	SlogP: 2.55925	Reactive groups: 0

Topological Properties
Globularity: 0.0833009	Sterimol/B1: 3.17961	Sterimol/B2: 3.51256	Sterimol/B3: 4.5704
Sterimol/B4: 4.87135	Sterimol/L: 16.0112

Surface and Volume Properties
Accessible surface: 509.253	Positive charged surface: 282.343	Negative charged surface: 226.91	Volume: 274.25
Hydrophobic surface: 386.981	Hydrophilic surface: 122.272

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01231896
ENAMINE-ZINC00504381