MMsINC Database Search


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MMsINC code: MMs00979042

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C1CN(C(N)=C1c1[nH]c2c(n1)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C18H16N4O/c1-11-5-4-6-12(9-11)22-10-15(23)16(17(22)19)18-20-13-7-2-3-8-14(13)21-18/h2-9H,10,19H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9276 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.6141	SlogP: 2.58792	Reactive groups: 1

Topological Properties
Globularity: 0.0522129	Sterimol/B1: 2.30132	Sterimol/B2: 4.42613	Sterimol/B3: 4.78718
Sterimol/B4: 5.38853	Sterimol/L: 17.6134

Surface and Volume Properties
Accessible surface: 549.612	Positive charged surface: 345.52	Negative charged surface: 204.092	Volume: 293.25
Hydrophobic surface: 427.433	Hydrophilic surface: 122.179

Pharmacophoric Properties
Hydrogen bond donors: 3	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.