MMsINC Database Search


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MMsINC code: MMs03471914

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

n1c2c(cccc2NNC(C(C)(C)C)=C)ccc1

InChI:

InChI=1/C15H19N3/c1-11(15(2,3)4)17-18-13-9-5-7-12-8-6-10-16-14(12)13/h5-10,17-18H,1H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7836 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -2.46005	SlogP: 3.7111	Reactive groups: 1

Topological Properties
Globularity: 0.0422805	Sterimol/B1: 3.62288	Sterimol/B2: 3.62542	Sterimol/B3: 3.71847
Sterimol/B4: 6.08746	Sterimol/L: 14.6706

Surface and Volume Properties
Accessible surface: 495.557	Positive charged surface: 301.478	Negative charged surface: 188.383	Volume: 256.75
Hydrophobic surface: 386.01	Hydrophilic surface: 109.547

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.