MMsINC Database Search


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MMsINC code: MMs00339479

Type: Neutral
Formula: C₁₇H₁₃N₅

SMILES:

n1n(cc(C=C(C#N)C#N)c1-c1ccc(cc1)C)CCC#N

InChI:

InChI=1/C17H13N5/c1-13-3-5-15(6-4-13)17-16(9-14(10-19)11-20)12-22(21-17)8-2-7-18/h3-6,9,12H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4641 kcal/mol

Physical Properties
Molecular Weight: 287.326 g/mol	logS: -4.08703	SlogP: 3.46917	Reactive groups: 0

Topological Properties
Globularity: 0.0452024	Sterimol/B1: 2.88858	Sterimol/B2: 3.12362	Sterimol/B3: 4.25294
Sterimol/B4: 8.90981	Sterimol/L: 15.5027

Surface and Volume Properties
Accessible surface: 563.657	Positive charged surface: 309.276	Negative charged surface: 254.381	Volume: 287.25
Hydrophobic surface: 314.017	Hydrophilic surface: 249.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.