MMsINC Database Search


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MMsINC code: MMs02679799

Type: Neutral
Formula: C₁₇H₁₄N₆O

SMILES:

O=C(Cn1nc(nn1)-c1cc2[nH]c(nc2cc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.175 kcal/mol

Physical Properties
Molecular Weight: 318.34 g/mol	logS: -4.42637	SlogP: 2.67412	Reactive groups: 0

Topological Properties
Globularity: 0.0363105	Sterimol/B1: 3.29874	Sterimol/B2: 3.62763	Sterimol/B3: 3.66878
Sterimol/B4: 4.40328	Sterimol/L: 20.1665

Surface and Volume Properties
Accessible surface: 580.921	Positive charged surface: 317.128	Negative charged surface: 263.793	Volume: 295.5
Hydrophobic surface: 438.583	Hydrophilic surface: 142.338

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.