MMsINC Database Search


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MMsINC code: MMs03398883

Type: Neutral
Formula: C₁₂H₁₉N₃

SMILES:

N(N=NCCCC)(Cc1ccccc1)C

InChI:

InChI=1/C12H19N3/c1-3-4-10-13-14-15(2)11-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9889 kcal/mol

Physical Properties
Molecular Weight: 205.305 g/mol	logS: -2.21493	SlogP: 3.5521	Reactive groups: 0

Topological Properties
Globularity: 0.050424	Sterimol/B1: 3.08753	Sterimol/B2: 3.5408	Sterimol/B3: 4.50231
Sterimol/B4: 4.59576	Sterimol/L: 15.7537

Surface and Volume Properties
Accessible surface: 489.62	Positive charged surface: 363.378	Negative charged surface: 126.242	Volume: 229.875
Hydrophobic surface: 451.144	Hydrophilic surface: 38.476

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.