MMsINC Database Search


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MMsINC code: MMs00516786

Type: Neutral
Formula: C₁₇H₁₆N₆O

SMILES:

O(CCn1c2c(nc1Nn1cnnc1)cccc2)c1ccccc1

InChI:

InChI=1/C17H16N6O/c1-2-6-14(7-3-1)24-11-10-23-16-9-5-4-8-15(16)20-17(23)21-22-12-18-19-13-22/h1-9,12-13H,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1528 kcal/mol

Physical Properties
Molecular Weight: 320.356 g/mol	logS: -4.15871	SlogP: 2.8484	Reactive groups: 0

Topological Properties
Globularity: 0.0961671	Sterimol/B1: 3.17045	Sterimol/B2: 4.7617	Sterimol/B3: 6.49973
Sterimol/B4: 6.53405	Sterimol/L: 14.6857

Surface and Volume Properties
Accessible surface: 583.56	Positive charged surface: 350.475	Negative charged surface: 233.085	Volume: 303
Hydrophobic surface: 488.67	Hydrophilic surface: 94.89

Pharmacophoric Properties
Hydrogen bond donors: 1	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.