MMsINC Database Search


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MMsINC code: MMs01733457

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

Oc1cc(ccc1O)C(=O)N\N=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H13N3O3/c20-14-6-5-10(7-15(14)21)16(22)19-18-9-11-8-17-13-4-2-1-3-12(11)13/h1-9,17,20-21H,(H,19,22)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1236 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -3.10415	SlogP: 2.343	Reactive groups: 0

Topological Properties
Globularity: 0.00173967	Sterimol/B1: 2.17397	Sterimol/B2: 2.23969	Sterimol/B3: 2.51709
Sterimol/B4: 7.14414	Sterimol/L: 17.3569

Surface and Volume Properties
Accessible surface: 534.76	Positive charged surface: 298.888	Negative charged surface: 230.028	Volume: 270.125
Hydrophobic surface: 316.914	Hydrophilic surface: 217.846

Pharmacophoric Properties
Hydrogen bond donors: 4	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.