MMsINC Database Search


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MMsINC code: MMs00765482

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O(CC(O\N=C(/N)\c1cccnc1)=O)c1ccccc1

InChI:

InChI=1/C14H13N3O3/c15-14(11-5-4-8-16-9-11)17-20-13(18)10-19-12-6-2-1-3-7-12/h1-9H,10H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.447 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.74691	SlogP: 1.3241	Reactive groups: 0

Topological Properties
Globularity: 0.0021096	Sterimol/B1: 2.374	Sterimol/B2: 2.37609	Sterimol/B3: 3.71471
Sterimol/B4: 4.23585	Sterimol/L: 18.2817

Surface and Volume Properties
Accessible surface: 530.115	Positive charged surface: 332.764	Negative charged surface: 197.351	Volume: 254.125
Hydrophobic surface: 391.982	Hydrophilic surface: 138.133

Pharmacophoric Properties
Hydrogen bond donors: 1	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.