MMsINC Database Search


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MMsINC code: MMs02622571

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

Oc1c(cccc1C)C(=O)NN\C(=C\C(=O)c1cccnc1)\C

InChI:

InChI=1/C17H17N3O3/c1-11-5-3-7-14(16(11)22)17(23)20-19-12(2)9-15(21)13-6-4-8-18-10-13/h3-10,19,22H,1-2H3,(H,20,23)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.942 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -2.44666	SlogP: 2.11672	Reactive groups: 1

Topological Properties
Globularity: 0.005711	Sterimol/B1: 2.52288	Sterimol/B2: 2.53535	Sterimol/B3: 2.63775
Sterimol/B4: 6.89759	Sterimol/L: 18.7175

Surface and Volume Properties
Accessible surface: 567.692	Positive charged surface: 345.82	Negative charged surface: 221.872	Volume: 295.75
Hydrophobic surface: 446.016	Hydrophilic surface: 121.676

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

MMs02622572
PHARMEK-ZINC01822769