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MMsINC code: MMs01031064

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2ncccc2)-c2cc(ccc12)C

InChI:

InChI=1/C18H16N4O2/c1-12-5-6-15-14(8-12)18-13(11-24-15)9-20-22(18)10-17(23)21-16-4-2-3-7-19-16/h2-9H,10-11H2,1H3,(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7983 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -3.80636	SlogP: 3.31742	Reactive groups: 0

Topological Properties
Globularity: 0.124169	Sterimol/B1: 2.30627	Sterimol/B2: 3.6054	Sterimol/B3: 4.85258
Sterimol/B4: 9.50416	Sterimol/L: 14.6144

Surface and Volume Properties
Accessible surface: 558.986	Positive charged surface: 378.633	Negative charged surface: 180.353	Volume: 300.5
Hydrophobic surface: 463.04	Hydrophilic surface: 95.946

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.