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MMsINC code: MMs01751361

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

o1cccc1C(=O)Nc1nn(c2nc3c(cc12)cccc3)CCC

InChI:

InChI=1/C18H16N4O2/c1-2-9-22-17-13(11-12-6-3-4-7-14(12)19-17)16(21-22)20-18(23)15-8-5-10-24-15/h3-8,10-11H,2,9H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7064 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -5.94901	SlogP: 4.1062	Reactive groups: 0

Topological Properties
Globularity: 0.0197992	Sterimol/B1: 2.14697	Sterimol/B2: 2.44889	Sterimol/B3: 3.20483
Sterimol/B4: 11.2924	Sterimol/L: 16.6107

Surface and Volume Properties
Accessible surface: 582.477	Positive charged surface: 341.184	Negative charged surface: 230.926	Volume: 303.875
Hydrophobic surface: 472.459	Hydrophilic surface: 110.018

Pharmacophoric Properties
Hydrogen bond donors: 1	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.