MMsINC Database Search


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MMsINC code: MMs03015846

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O=C(N\N=C\c1[nH]ccc1)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C16H20N4O/c1-3-20(4-2)15-9-7-13(8-10-15)16(21)19-18-12-14-6-5-11-17-14/h5-12,17H,3-4H2,1-2H3,(H,19,21)/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4273 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -2.71612	SlogP: 2.6248	Reactive groups: 0

Topological Properties
Globularity: 0.0198768	Sterimol/B1: 2.14127	Sterimol/B2: 2.48704	Sterimol/B3: 4.13164
Sterimol/B4: 6.50854	Sterimol/L: 18.3387

Surface and Volume Properties
Accessible surface: 562.907	Positive charged surface: 354.005	Negative charged surface: 208.902	Volume: 293
Hydrophobic surface: 371.547	Hydrophilic surface: 191.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.