MMsINC Database Search


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MMsINC code: MMs03809057

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1C#N)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C19H17N5O/c20-13-15-5-3-7-21-18(15)23-8-10-24(11-9-23)19(25)17-12-14-4-1-2-6-16(14)22-17/h1-7,12,22H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.023 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -3.14248	SlogP: 2.39698	Reactive groups: 0

Topological Properties
Globularity: 0.0925165	Sterimol/B1: 3.19138	Sterimol/B2: 3.94961	Sterimol/B3: 5.83399
Sterimol/B4: 5.90082	Sterimol/L: 17.1193

Surface and Volume Properties
Accessible surface: 584.246	Positive charged surface: 359.808	Negative charged surface: 218.468	Volume: 316.75
Hydrophobic surface: 452.33	Hydrophilic surface: 131.916

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.