MMsINC Database Search


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MMsINC code: MMs03362761

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

O=C(N=Nc1[nH]c(N)c2c1cccc2)c1cc(ccc1)C

InChI:

InChI=1/C16H14N4O/c1-10-5-4-6-11(9-10)16(21)20-19-15-13-8-3-2-7-12(13)14(17)18-15/h2-9,18H,17H2,1H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2566 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -4.74745	SlogP: 3.98262	Reactive groups: 0

Topological Properties
Globularity: 0.00228111	Sterimol/B1: 2.10385	Sterimol/B2: 2.51224	Sterimol/B3: 3.60409
Sterimol/B4: 5.95588	Sterimol/L: 17.304

Surface and Volume Properties
Accessible surface: 535.288	Positive charged surface: 277.725	Negative charged surface: 246.193	Volume: 266.625
Hydrophobic surface: 416.412	Hydrophilic surface: 118.876

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.