MMsINC Database Search


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MMsINC code: MMs01330843

Type: Neutral
Formula: C₁₂H₁₀N₄O₂

SMILES:

O=C(N\N=C\c1cc2c(nccc2)cc1)C(=O)N

InChI:

InChI=1/C12H10N4O2/c13-11(17)12(18)16-15-7-8-3-4-10-9(6-8)2-1-5-14-10/h1-7H,(H2,13,17)(H,16,18)/b15-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1166 kcal/mol

Physical Properties
Molecular Weight: 242.238 g/mol	logS: -2.63735	SlogP: 0.1702	Reactive groups: 0

Topological Properties
Globularity: 5.08557e-08	Sterimol/B1: 2.09726	Sterimol/B2: 2.09817	Sterimol/B3: 3.18397
Sterimol/B4: 4.96667	Sterimol/L: 16.7028

Surface and Volume Properties
Accessible surface: 459.936	Positive charged surface: 276.557	Negative charged surface: 177.842	Volume: 221
Hydrophobic surface: 244.484	Hydrophilic surface: 215.452

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.