MMsINC Database Search


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MMsINC code: MMs00352820

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C1NC(=O)NC(C)=C1NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H13N3O3/c1-9-13(15(21)19-16(22)17-9)18-14(20)12-8-4-6-10-5-2-3-7-11(10)12/h2-8H,1H3,(H,18,20)(H2,17,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1743 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -4.60311	SlogP: 1.6405	Reactive groups: 0

Topological Properties
Globularity: 0.0497759	Sterimol/B1: 2.40834	Sterimol/B2: 3.11559	Sterimol/B3: 4.57721
Sterimol/B4: 6.68988	Sterimol/L: 15.1073

Surface and Volume Properties
Accessible surface: 501.503	Positive charged surface: 266.841	Negative charged surface: 224.44	Volume: 265.125
Hydrophobic surface: 330.673	Hydrophilic surface: 170.83

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.