MMsINC Database Search


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MMsINC code: MMs02356756

Type: Neutral
Formula: C₁₂H₁₀N₆O₂

SMILES:

O=C1NC(=NC(C)=C1N1N=Nc2c(cccc2)C1=O)N

InChI:

InChI=1/C12H10N6O2/c1-6-9(10(19)15-12(13)14-6)18-11(20)7-4-2-3-5-8(7)16-17-18/h2-5H,1H3,(H3,13,14,15,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4784 kcal/mol

Physical Properties
Molecular Weight: 270.252 g/mol	logS: -3.1497	SlogP: 0.8171	Reactive groups: 0

Topological Properties
Globularity: 0.0335862	Sterimol/B1: 2.25726	Sterimol/B2: 2.52849	Sterimol/B3: 3.45278
Sterimol/B4: 6.26054	Sterimol/L: 14.8851

Surface and Volume Properties
Accessible surface: 451.217	Positive charged surface: 262.651	Negative charged surface: 188.565	Volume: 228.75
Hydrophobic surface: 273.771	Hydrophilic surface: 177.446

Pharmacophoric Properties
Hydrogen bond donors: 2	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.