MMsINC Database Search


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MMsINC code: MMs00495666

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O(CC)c1cc2c(-c3c(cc(OCC)cc3)C2=NNC(N)=N)cc1

InChI:

InChI=1/C18H20N4O2/c1-3-23-11-5-7-13-14-8-6-12(24-4-2)10-16(14)17(15(13)9-11)21-22-18(19)20/h5-10H,3-4H2,1-2H3,(H4,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6955 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -5.52098	SlogP: 2.69987	Reactive groups: 0

Topological Properties
Globularity: 0.00844172	Sterimol/B1: 2.38179	Sterimol/B2: 2.42918	Sterimol/B3: 4.55073
Sterimol/B4: 7.40615	Sterimol/L: 18.5048

Surface and Volume Properties
Accessible surface: 606.77	Positive charged surface: 400.457	Negative charged surface: 195.633	Volume: 314.5
Hydrophobic surface: 393.827	Hydrophilic surface: 212.943

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.