MMsINC Database Search


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MMsINC code: MMs01058898

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O1CCN(CC1)C(=O)c1ccc(-n2c3ncccc3nc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.107 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.83299	SlogP: 1.8929	Reactive groups: 0

Topological Properties
Globularity: 0.0812665	Sterimol/B1: 2.97059	Sterimol/B2: 3.94863	Sterimol/B3: 4.21815
Sterimol/B4: 6.30306	Sterimol/L: 16.5504

Surface and Volume Properties
Accessible surface: 539.004	Positive charged surface: 382.163	Negative charged surface: 156.84	Volume: 290.625
Hydrophobic surface: 457.155	Hydrophilic surface: 81.849

Pharmacophoric Properties
Hydrogen bond donors: 0	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.