MMsINC Database Search


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MMsINC code: MMs03356165

Type: Neutral
Formula: C₁₄H₁₂N₄O₄

SMILES:

Oc1cc(NC(=O)C(=O)NNC(=O)c2ccncc2)ccc1

InChI:

InChI=1/C14H12N4O4/c19-11-3-1-2-10(8-11)16-13(21)14(22)18-17-12(20)9-4-6-15-7-5-9/h1-8,19H,(H,16,21)(H,17,20)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5626 kcal/mol

Physical Properties
Molecular Weight: 300.274 g/mol	logS: -2.19184	SlogP: 0.1869	Reactive groups: 0

Topological Properties
Globularity: 0.00675566	Sterimol/B1: 2.097	Sterimol/B2: 2.87624	Sterimol/B3: 3.13914
Sterimol/B4: 5.37527	Sterimol/L: 18.292

Surface and Volume Properties
Accessible surface: 536.71	Positive charged surface: 321.74	Negative charged surface: 214.97	Volume: 263.25
Hydrophobic surface: 316.258	Hydrophilic surface: 220.452

Pharmacophoric Properties
Hydrogen bond donors: 4	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.