MMsINC Database Search


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MMsINC code: MMs01669179

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O(CC(=O)NC(C)c1ccc(-n2ncnc2)cc1)c1ccccc1C#N

InChI:

InChI=1/C19H17N5O2/c1-14(15-6-8-17(9-7-15)24-13-21-12-22-24)23-19(25)11-26-18-5-3-2-4-16(18)10-20/h2-9,12-14H,11H2,1H3,(H,23,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0248 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -4.37024	SlogP: 2.49068	Reactive groups: 0

Topological Properties
Globularity: 0.0382531	Sterimol/B1: 2.22664	Sterimol/B2: 2.34484	Sterimol/B3: 4.90945
Sterimol/B4: 7.39181	Sterimol/L: 20.022

Surface and Volume Properties
Accessible surface: 633.695	Positive charged surface: 371.696	Negative charged surface: 261.998	Volume: 333.5
Hydrophobic surface: 423.53	Hydrophilic surface: 210.165

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.