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MMsINC code: MMs03451664

Type: Neutral
Formula: C₁₈H₁₆N₆O

SMILES:

O=C1Nc2c(nccc2Cn2ccnc2)N(c2ncccc12)C1CC1

InChI:

InChI=1/C18H16N6O/c25-18-14-2-1-6-20-16(14)24(13-3-4-13)17-15(22-18)12(5-7-21-17)10-23-9-8-19-11-23/h1-2,5-9,11,13H,3-4,10H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.378 kcal/mol

Physical Properties
Molecular Weight: 332.367 g/mol	logS: -2.38539	SlogP: 2.854	Reactive groups: 0

Topological Properties
Globularity: 0.17964	Sterimol/B1: 2.72866	Sterimol/B2: 3.40896	Sterimol/B3: 5.15471
Sterimol/B4: 7.56986	Sterimol/L: 14.5199

Surface and Volume Properties
Accessible surface: 549.056	Positive charged surface: 383.514	Negative charged surface: 165.542	Volume: 310
Hydrophobic surface: 411.18	Hydrophilic surface: 137.876

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.