MMsINC Database Search


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MMsINC code: MMs00011396

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

N(CCC#N)(CCC#N)c1ccccc1

InChI:

InChI=1/C12H13N3/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.608 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -1.83087	SlogP: 2.32037	Reactive groups: 0

Topological Properties
Globularity: 0.117545	Sterimol/B1: 2.97184	Sterimol/B2: 2.97408	Sterimol/B3: 6.16628
Sterimol/B4: 6.16883	Sterimol/L: 10.9665

Surface and Volume Properties
Accessible surface: 432.852	Positive charged surface: 254.529	Negative charged surface: 178.323	Volume: 213.75
Hydrophobic surface: 262.34	Hydrophilic surface: 170.512

Pharmacophoric Properties
Hydrogen bond donors: 0	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.