MMsINC Database Search


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MMsINC code: MMs01655428

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NC1(CCCCC1)C#N

InChI:

InChI=1/C17H18N4O2/c18-11-17(8-4-1-5-9-17)20-15(22)10-21-12-19-14-7-3-2-6-13(14)16(21)23/h2-3,6-7,12H,1,4-5,8-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3296 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -4.00282	SlogP: 2.14488	Reactive groups: 0

Topological Properties
Globularity: 0.0879006	Sterimol/B1: 3.08025	Sterimol/B2: 3.53791	Sterimol/B3: 4.52525
Sterimol/B4: 5.44314	Sterimol/L: 16.4293

Surface and Volume Properties
Accessible surface: 546.957	Positive charged surface: 345.57	Negative charged surface: 201.387	Volume: 296.375
Hydrophobic surface: 400.734	Hydrophilic surface: 146.223

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.