MMsINC Database Search


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MMsINC code: MMs02688896

Type: Neutral
Formula: C₁₅H₁₉N₃

SMILES:

[nH]1c/2c(CCC\C\2=N\N)c2cc(ccc12)C(C)C

InChI:

InChI=1/C15H19N3/c1-9(2)10-6-7-13-12(8-10)11-4-3-5-14(18-16)15(11)17-13/h6-9,17H,3-5,16H2,1-2H3/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5605 kcal/mol

Physical Properties
Molecular Weight: 241.338 g/mol	logS: -4.08522	SlogP: 3.29037	Reactive groups: 0

Topological Properties
Globularity: 0.0502239	Sterimol/B1: 2.38377	Sterimol/B2: 4.08096	Sterimol/B3: 4.86494
Sterimol/B4: 4.91895	Sterimol/L: 14.7832

Surface and Volume Properties
Accessible surface: 488.325	Positive charged surface: 330.933	Negative charged surface: 151.856	Volume: 252.375
Hydrophobic surface: 331.261	Hydrophilic surface: 157.064

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.