MMsINC Database Search


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MMsINC code: MMs01222378

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

Oc1ccccc1C(=O)N\N=C\1/c2cc(ccc2NC/1=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.118 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -4.29985	SlogP: 1.78682	Reactive groups: 0

Topological Properties
Globularity: 0.00340913	Sterimol/B1: 2.14249	Sterimol/B2: 2.39223	Sterimol/B3: 2.50532
Sterimol/B4: 6.84002	Sterimol/L: 16.724

Surface and Volume Properties
Accessible surface: 530.085	Positive charged surface: 302.757	Negative charged surface: 227.328	Volume: 267.125
Hydrophobic surface: 359.407	Hydrophilic surface: 170.678

Pharmacophoric Properties
Hydrogen bond donors: 3	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.