MMsINC Database Search


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MMsINC code: MMs03586295

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

Oc1cc(O)ccc1/C(=N/NC(=O)c1ncccc1)/C

InChI:

InChI=1/C14H13N3O3/c1-9(11-6-5-10(18)8-13(11)19)16-17-14(20)12-4-2-3-7-15-12/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)=98.0428 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -2.01519	SlogP: 1.6468	Reactive groups: 0

Topological Properties
Globularity: 0.0826475	Sterimol/B1: 2.347	Sterimol/B2: 3.07205	Sterimol/B3: 4.29435
Sterimol/B4: 8.25527	Sterimol/L: 13.0086

Surface and Volume Properties
Accessible surface: 502.235	Positive charged surface: 312.342	Negative charged surface: 189.892	Volume: 249.625
Hydrophobic surface: 342.035	Hydrophilic surface: 160.2

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.