MMsINC Database Search


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MMsINC code: MMs01267081

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)Nc1ccccc1C#N

InChI:

InChI=1/C17H16N4O3/c18-12-13-4-1-2-5-14(13)19-17(23)21-9-7-20(8-10-21)16(22)15-6-3-11-24-15/h1-6,11H,7-10H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5386 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -3.40802	SlogP: 2.14118	Reactive groups: 0

Topological Properties
Globularity: 0.0224428	Sterimol/B1: 3.10834	Sterimol/B2: 3.24288	Sterimol/B3: 3.38953
Sterimol/B4: 6.20335	Sterimol/L: 18.0198

Surface and Volume Properties
Accessible surface: 563.289	Positive charged surface: 337.29	Negative charged surface: 226	Volume: 298.125
Hydrophobic surface: 427.353	Hydrophilic surface: 135.936

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.