MMsINC Database Search


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MMsINC code: MMs01748739

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O1CCN(CC1)c1ncnc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C16H18N4O2/c1-2-22-11-3-4-13-12(9-11)14-15(19-13)16(18-10-17-14)20-5-7-21-8-6-20/h3-4,9-10,19H,2,5-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.232 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.30086	SlogP: 2.3464	Reactive groups: 0

Topological Properties
Globularity: 0.019646	Sterimol/B1: 3.08048	Sterimol/B2: 3.08891	Sterimol/B3: 4.37321
Sterimol/B4: 5.51829	Sterimol/L: 17.7838

Surface and Volume Properties
Accessible surface: 536.996	Positive charged surface: 403.37	Negative charged surface: 128.091	Volume: 283.625
Hydrophobic surface: 403.796	Hydrophilic surface: 133.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.