MMsINC Database Search


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MMsINC code: MMs00338237

Type: Neutral
Formula: C₁₂H₁₂N₄O₂

SMILES:

O=C1NC(=NN=C1C)Nc1cc(ccc1)C(=O)C

InChI:

InChI=1/C12H12N4O2/c1-7-11(18)14-12(16-15-7)13-10-5-3-4-9(6-10)8(2)17/h3-6H,1-2H3,(H2,13,14,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6888 kcal/mol

Physical Properties
Molecular Weight: 244.254 g/mol	logS: -2.91678	SlogP: 1.1628	Reactive groups: 0

Topological Properties
Globularity: 0.0316737	Sterimol/B1: 2.48952	Sterimol/B2: 2.65747	Sterimol/B3: 3.08498
Sterimol/B4: 6.61139	Sterimol/L: 13.2422

Surface and Volume Properties
Accessible surface: 461.774	Positive charged surface: 262.657	Negative charged surface: 199.117	Volume: 223.875
Hydrophobic surface: 286.957	Hydrophilic surface: 174.817

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.