MMsINC Database Search


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MMsINC code: MMs02679801

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

O=C(Cn1nc(nn1)-c1cc2[nH]c(nc2cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H16N6O/c1-11-3-5-13(6-4-11)17(25)10-24-22-18(21-23-24)14-7-8-15-16(9-14)20-12(2)19-15/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9309 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -4.90029	SlogP: 2.98254	Reactive groups: 0

Topological Properties
Globularity: 0.0304621	Sterimol/B1: 3.24854	Sterimol/B2: 3.29072	Sterimol/B3: 3.67222
Sterimol/B4: 4.87067	Sterimol/L: 21.1389

Surface and Volume Properties
Accessible surface: 606.544	Positive charged surface: 340.464	Negative charged surface: 266.08	Volume: 310.75
Hydrophobic surface: 465.205	Hydrophilic surface: 141.339

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.