MMsINC Database Search


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MMsINC code: MMs02757601

Type: Neutral
Formula: C₁₈H₁₄N₆O₂

SMILES:

O1c2cc(Nc3ncnc4n(nnc34)Cc3ccccc3)ccc2OC1

InChI:

InChI=1/C18H14N6O2/c1-2-4-12(5-3-1)9-24-18-16(22-23-24)17(19-10-20-18)21-13-6-7-14-15(8-13)26-11-25-14/h1-8,10H,9,11H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2473 kcal/mol

Physical Properties
Molecular Weight: 346.35 g/mol	logS: -4.37261	SlogP: 3.0083	Reactive groups: 0

Topological Properties
Globularity: 0.0574916	Sterimol/B1: 2.64169	Sterimol/B2: 2.9017	Sterimol/B3: 5.29087
Sterimol/B4: 6.18087	Sterimol/L: 16.765

Surface and Volume Properties
Accessible surface: 582.364	Positive charged surface: 368.972	Negative charged surface: 213.392	Volume: 310.75
Hydrophobic surface: 400.999	Hydrophilic surface: 181.365

Pharmacophoric Properties
Hydrogen bond donors: 1	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.