MMsINC Database Search


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MMsINC code: MMs00255256

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(NCCCCNC(=O)c1cccnc1)c1cccnc1

InChI:

InChI=1/C16H18N4O2/c21-15(13-5-3-7-17-11-13)19-9-1-2-10-20-16(22)14-6-4-8-18-12-14/h3-8,11-12H,1-2,9-10H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8924 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -1.35874	SlogP: 1.4166	Reactive groups: 0

Topological Properties
Globularity: 0.00555755	Sterimol/B1: 2.37404	Sterimol/B2: 2.37699	Sterimol/B3: 3.45799
Sterimol/B4: 4.22646	Sterimol/L: 20.8021

Surface and Volume Properties
Accessible surface: 583.318	Positive charged surface: 418.075	Negative charged surface: 165.243	Volume: 290.5
Hydrophobic surface: 465.643	Hydrophilic surface: 117.675

Pharmacophoric Properties
Hydrogen bond donors: 2	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.