MMsINC Database Search


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MMsINC code: MMs01725677

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(NNCCC(=O)NCc1ccccc1)c1ccncc1

InChI:

InChI=1/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4091 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -1.79255	SlogP: 1.2889	Reactive groups: 0

Topological Properties
Globularity: 0.0258057	Sterimol/B1: 3.24038	Sterimol/B2: 3.61059	Sterimol/B3: 3.67436
Sterimol/B4: 4.8343	Sterimol/L: 20.5913

Surface and Volume Properties
Accessible surface: 594.935	Positive charged surface: 392.671	Negative charged surface: 202.264	Volume: 291.25
Hydrophobic surface: 456.762	Hydrophilic surface: 138.173

Pharmacophoric Properties
Hydrogen bond donors: 3	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.