MMsINC Database Search


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MMsINC code: MMs01661455

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CCC(=O)NCc1ncccc1

InChI:

InChI=1/C17H16N4O2/c22-16(19-11-12-5-3-4-10-18-12)9-8-15-20-14-7-2-1-6-13(14)17(23)21-15/h1-7,10H,8-9,11H2,(H,19,22)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3396 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -2.79054	SlogP: 2.218	Reactive groups: 0

Topological Properties
Globularity: 0.0288132	Sterimol/B1: 3.30666	Sterimol/B2: 3.42401	Sterimol/B3: 3.80983
Sterimol/B4: 6.39358	Sterimol/L: 17.6251

Surface and Volume Properties
Accessible surface: 574.565	Positive charged surface: 371.262	Negative charged surface: 203.303	Volume: 291.875
Hydrophobic surface: 431.093	Hydrophilic surface: 143.472

Pharmacophoric Properties
Hydrogen bond donors: 2	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.