MMsINC Database Search


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MMsINC code: MMs00135427

Type: Neutral
Formula: C₁₈H₁₇N₃O₃

SMILES:

O(C)c1cc(ccc1OC)-c1nn(cc1C(=O)N)-c1ccccc1

InChI:

InChI=1/C18H17N3O3/c1-23-15-9-8-12(10-16(15)24-2)17-14(18(19)22)11-21(20-17)13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.955 kcal/mol

Physical Properties
Molecular Weight: 323.352 g/mol	logS: -4.28685	SlogP: 2.6554	Reactive groups: 0

Topological Properties
Globularity: 0.0352817	Sterimol/B1: 2.50232	Sterimol/B2: 4.25936	Sterimol/B3: 5.93463
Sterimol/B4: 6.27674	Sterimol/L: 17.2999

Surface and Volume Properties
Accessible surface: 579.73	Positive charged surface: 381.513	Negative charged surface: 198.218	Volume: 306.375
Hydrophobic surface: 445.138	Hydrophilic surface: 134.592

Pharmacophoric Properties
Hydrogen bond donors: 1	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.