MMsINC Database Search


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MMsINC code: MMs03114001

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O=C1N(C(=O)CC1C=1NN(C(=O)C=1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17N3O3/c1-13-18(21-23(19(13)25)15-10-6-3-7-11-15)16-12-17(24)22(20(16)26)14-8-4-2-5-9-14/h2-11,16,21H,12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.978 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -3.98042	SlogP: 2.3915	Reactive groups: 0

Topological Properties
Globularity: 0.0766409	Sterimol/B1: 2.05871	Sterimol/B2: 2.72759	Sterimol/B3: 5.04295
Sterimol/B4: 9.38212	Sterimol/L: 16.0863

Surface and Volume Properties
Accessible surface: 590.094	Positive charged surface: 306.324	Negative charged surface: 283.769	Volume: 324.625
Hydrophobic surface: 485.211	Hydrophilic surface: 104.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.