MMsINC Database Search


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MMsINC code: MMs02235218

Type: Neutral
Formula: C₁₆H₁₇N₃O₃

SMILES:

Oc1ccccc1\C=N\NC(=O)C(N)Cc1ccc(O)cc1

InChI:

InChI=1/C16H17N3O3/c17-14(9-11-5-7-13(20)8-6-11)16(22)19-18-10-12-3-1-2-4-15(12)21/h1-8,10,14,20-21H,9,17H2,(H,19,22)/b18-10+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.478 kcal/mol

Physical Properties
Molecular Weight: 299.33 g/mol	logS: -2.56708	SlogP: 1.11787	Reactive groups: 0

Topological Properties
Globularity: 0.0155813	Sterimol/B1: 2.75732	Sterimol/B2: 2.81467	Sterimol/B3: 3.2157
Sterimol/B4: 5.42522	Sterimol/L: 19.0248

Surface and Volume Properties
Accessible surface: 559.383	Positive charged surface: 343.79	Negative charged surface: 215.593	Volume: 283
Hydrophobic surface: 361.352	Hydrophilic surface: 198.031

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02235219
NCID-ZINC01576690