MMsINC Database Search


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MMsINC code: MMs00825999

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

Oc1cc(O)ccc1C(=O)N\N=C(\C)/c1cccnc1

InChI:

InChI=1/C14H13N3O3/c1-9(10-3-2-6-15-8-10)16-17-14(20)12-5-4-11(18)7-13(12)19/h2-8,18-19H,1H3,(H,17,20)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.155 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -1.86227	SlogP: 1.6468	Reactive groups: 0

Topological Properties
Globularity: 0.00543977	Sterimol/B1: 2.06627	Sterimol/B2: 2.26985	Sterimol/B3: 2.52649
Sterimol/B4: 6.52375	Sterimol/L: 16.9931

Surface and Volume Properties
Accessible surface: 497.55	Positive charged surface: 311.63	Negative charged surface: 185.92	Volume: 250.5
Hydrophobic surface: 335.923	Hydrophilic surface: 161.627

Pharmacophoric Properties
Hydrogen bond donors: 3	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.