MMsINC Database Search


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MMsINC code: MMs01671131

Type: Neutral
Formula: C₁₇H₁₄N₆O

SMILES:

O(CC)c1ccc(Nc2nc(N)c(C#N)c(CC#N)c2C#N)cc1

InChI:

InChI=1/C17H14N6O/c1-2-24-12-5-3-11(4-6-12)22-17-15(10-20)13(7-8-18)14(9-19)16(21)23-17/h3-6H,2,7H2,1H3,(H3,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3452 kcal/mol

Physical Properties
Molecular Weight: 318.34 g/mol	logS: -3.58231	SlogP: 2.61552	Reactive groups: 0

Topological Properties
Globularity: 0.027993	Sterimol/B1: 2.78099	Sterimol/B2: 4.10964	Sterimol/B3: 4.28691
Sterimol/B4: 6.173	Sterimol/L: 17.5143

Surface and Volume Properties
Accessible surface: 572.817	Positive charged surface: 332.763	Negative charged surface: 240.053	Volume: 302.5
Hydrophobic surface: 271.96	Hydrophilic surface: 300.857

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.