MMsINC Database Search


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MMsINC code: MMs02856821

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(NNCc1ccccc1)C(=O)NNCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.036 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -2.86606	SlogP: 1.1612	Reactive groups: 0

Topological Properties
Globularity: 0.025274	Sterimol/B1: 2.61227	Sterimol/B2: 3.61741	Sterimol/B3: 3.61838
Sterimol/B4: 3.84842	Sterimol/L: 20.8222

Surface and Volume Properties
Accessible surface: 598.492	Positive charged surface: 345.502	Negative charged surface: 252.99	Volume: 291.375
Hydrophobic surface: 438.624	Hydrophilic surface: 159.868

Pharmacophoric Properties
Hydrogen bond donors: 4	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.