MMsINC Database Search


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MMsINC code: MMs00286943

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(NCCCCNC(=O)c1ccncc1)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.5914 kcal/mol

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

Topological Properties
Globularity: 0.00583418	Sterimol/B1: 2.37501	Sterimol/B2: 2.37627	Sterimol/B3: 3.07859
Sterimol/B4: 5.27258	Sterimol/L: 20.6248

Surface and Volume Properties
Accessible surface: 576.375	Positive charged surface: 420.305	Negative charged surface: 156.071	Volume: 288.875
Hydrophobic surface: 459.465	Hydrophilic surface: 116.91

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.