MMsINC Database Search


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MMsINC code: MMs01029998

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O1Cc2c(n(nc2)CC(=O)Nc2cccnc2)-c2c1cccc2

InChI:

InChI=1/C17H14N4O2/c22-16(20-13-4-3-7-18-9-13)10-21-17-12(8-19-21)11-23-15-6-2-1-5-14(15)17/h1-9H,10-11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.433 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -3.02118	SlogP: 3.009	Reactive groups: 0

Topological Properties
Globularity: 0.124779	Sterimol/B1: 2.9068	Sterimol/B2: 3.00227	Sterimol/B3: 4.89571
Sterimol/B4: 8.21492	Sterimol/L: 14.3643

Surface and Volume Properties
Accessible surface: 529.557	Positive charged surface: 367.086	Negative charged surface: 162.472	Volume: 285.125
Hydrophobic surface: 430.279	Hydrophilic surface: 99.278

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.