MMsINC Database Search


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MMsINC code: MMs03835433

Type: Neutral
Formula: C₁₅H₂₄N₄

SMILES:

N(/N=C(N)N)=C(/CCCCCC)\c1ccccc1C

InChI:

InChI=1/C15H24N4/c1-3-4-5-6-11-14(18-19-15(16)17)13-10-8-7-9-12(13)2/h7-10H,3-6,11H2,1-2H3,(H4,16,17,19)/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3457 kcal/mol

Physical Properties
Molecular Weight: 260.385 g/mol	logS: -4.96095	SlogP: 2.94292	Reactive groups: 0

Topological Properties
Globularity: 0.135814	Sterimol/B1: 3.63729	Sterimol/B2: 5.14444	Sterimol/B3: 5.2043
Sterimol/B4: 6.21493	Sterimol/L: 15.9368

Surface and Volume Properties
Accessible surface: 560.275	Positive charged surface: 417.37	Negative charged surface: 142.905	Volume: 286.5
Hydrophobic surface: 395.647	Hydrophilic surface: 164.628

Pharmacophoric Properties
Hydrogen bond donors: 2	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.