MMsINC Database Search


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MMsINC code: MMs01385304

Type: Neutral
Formula: C₁₆H₁₃N₇O

SMILES:

O=C(Nc1cccc(-n2nnnc2)c1C)c1nc2n(c1)C=CC=C2

InChI:

InChI=1/C16H13N7O/c1-11-12(5-4-6-14(11)23-10-17-20-21-23)19-16(24)13-9-22-8-3-2-7-15(22)18-13/h2-10H,1H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.545 kcal/mol

Physical Properties
Molecular Weight: 319.328 g/mol	logS: -2.56755	SlogP: 1.91702	Reactive groups: 0

Topological Properties
Globularity: 0.0154897	Sterimol/B1: 2.52371	Sterimol/B2: 2.78395	Sterimol/B3: 2.8686
Sterimol/B4: 6.66243	Sterimol/L: 17.7273

Surface and Volume Properties
Accessible surface: 545.531	Positive charged surface: 273.217	Negative charged surface: 239.295	Volume: 290.125
Hydrophobic surface: 436.579	Hydrophilic surface: 108.952

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.