MMsINC Database Search


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MMsINC code: MMs02644906

Type: Neutral
Formula: C₁₂H₁₀N₄O₂

SMILES:

O=C(NNC(=O)c1cccnc1)c1cccnc1

InChI:

InChI=1/C12H10N4O2/c17-11(9-3-1-5-13-7-9)15-16-12(18)10-4-2-6-14-8-10/h1-8H,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4659 kcal/mol

Physical Properties
Molecular Weight: 242.238 g/mol	logS: -1.06712	SlogP: 0.5514	Reactive groups: 0

Topological Properties
Globularity: 3.30277e-07	Sterimol/B1: 2.09869	Sterimol/B2: 2.1009	Sterimol/B3: 3.04124
Sterimol/B4: 4.27726	Sterimol/L: 16.2486

Surface and Volume Properties
Accessible surface: 451.287	Positive charged surface: 291.579	Negative charged surface: 159.709	Volume: 220.5
Hydrophobic surface: 328.724	Hydrophilic surface: 122.563

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.