MMsINC Database Search


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MMsINC code: MMs01949248

Type: Neutral
Formula: C₁₇H₁₄N₆O

SMILES:

O=C1N=C(Nc2c1cccc2)Cn1nc(nn1)-c1cc(ccc1)C

InChI:

InChI=1/C17H14N6O/c1-11-5-4-6-12(9-11)16-20-22-23(21-16)10-15-18-14-8-3-2-7-13(14)17(24)19-15/h2-9H,10H2,1H3,(H,18,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1507 kcal/mol

Physical Properties
Molecular Weight: 318.34 g/mol	logS: -4.98996	SlogP: 2.57932	Reactive groups: 0

Topological Properties
Globularity: 0.0576856	Sterimol/B1: 2.59324	Sterimol/B2: 3.69586	Sterimol/B3: 5.28563
Sterimol/B4: 5.67963	Sterimol/L: 18.2916

Surface and Volume Properties
Accessible surface: 570.992	Positive charged surface: 318.005	Negative charged surface: 252.987	Volume: 295.25
Hydrophobic surface: 432.11	Hydrophilic surface: 138.882

Pharmacophoric Properties
Hydrogen bond donors: 1	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.