MMsINC Database Search


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MMsINC code: MMs00246248

Type: Neutral
Formula: C₁₆H₁₄N₆O₂

SMILES:

o1cccc1CNC(=O)Cn1nc(nn1)-c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H14N6O2/c23-15(18-8-11-4-3-7-24-11)10-22-20-16(19-21-22)13-9-17-14-6-2-1-5-12(13)14/h1-7,9,17H,8,10H2,(H,18,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3049 kcal/mol

Physical Properties
Molecular Weight: 322.328 g/mol	logS: -3.89707	SlogP: 2.2636	Reactive groups: 0

Topological Properties
Globularity: 0.025011	Sterimol/B1: 2.51651	Sterimol/B2: 2.6765	Sterimol/B3: 3.92265
Sterimol/B4: 6.03934	Sterimol/L: 20.1282

Surface and Volume Properties
Accessible surface: 587.794	Positive charged surface: 306.612	Negative charged surface: 269.824	Volume: 293.125
Hydrophobic surface: 410.186	Hydrophilic surface: 177.608

Pharmacophoric Properties
Hydrogen bond donors: 2	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.