MMsINC Database Search


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MMsINC code: MMs00284017

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

O(C)c1ccccc1C(=O)NCC(=O)N\N=C\c1ncccc1

InChI:

InChI=1/C16H16N4O3/c1-23-14-8-3-2-7-13(14)16(22)18-11-15(21)20-19-10-12-6-4-5-9-17-12/h2-10H,11H2,1H3,(H,18,22)(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.479 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -2.65588	SlogP: 0.9703	Reactive groups: 0

Topological Properties
Globularity: 0.00278487	Sterimol/B1: 2.37844	Sterimol/B2: 2.37846	Sterimol/B3: 2.57301
Sterimol/B4: 7.00486	Sterimol/L: 19.3533

Surface and Volume Properties
Accessible surface: 596.143	Positive charged surface: 402.151	Negative charged surface: 193.992	Volume: 294.75
Hydrophobic surface: 443.83	Hydrophilic surface: 152.313

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.