MMsINC Database Search


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MMsINC code: MMs02402783

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O=C1NC(=NC(C)=C1CCCNC(=O)Cc1ccccc1)N

InChI:

InChI=1/C16H20N4O2/c1-11-13(15(22)20-16(17)19-11)8-5-9-18-14(21)10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3,(H,18,21)(H3,17,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.52786 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -3.01519	SlogP: 0.84397	Reactive groups: 0

Topological Properties
Globularity: 0.0351596	Sterimol/B1: 2.10282	Sterimol/B2: 3.21611	Sterimol/B3: 3.7261
Sterimol/B4: 6.4707	Sterimol/L: 19.2442

Surface and Volume Properties
Accessible surface: 574.365	Positive charged surface: 388.487	Negative charged surface: 185.878	Volume: 294.875
Hydrophobic surface: 375.328	Hydrophilic surface: 199.037

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.